2-(cyclopropylmethyl)-3-methylbutan-1-ol;2,3-dimethylhexane;N-(2-hydroxyethyl)-2-propan-2-ylpentanamide;3-methylbutan-1-ol;2-methylheptane;bis(2-methylhexane);3-methyl-2-(2-methylsulfanylethyl)butan-1-ol;4-methylpentan-1-ol;3-methyl-2-phenylbutan-1-ol;methyl 2-propan-2-ylpentanoate;3-methyl-2-propan-2-ylpentan-1-ol;4-methyl-2-propan-2-ylpentan-1-ol;2-(2-methylpropyl)oxolane;4-propan-2-ylheptan-3-one;2-propan-2-ylhexan-1-ol;2-propan-2-ylpentanamide;2-propan-2-ylpentan-1-ol;2-propan-2-ylpropane-1,3-diol;1,1,1-trifluoro-3-propan-2-ylhexane

C164H347F3N2O18S — CID 161477326

IUPAC2-(cyclopropylmethyl)-3-methylbutan-1-ol;2,3-dimethylhexane;N-(2-hydroxyethyl)-2-propan-2-ylpentanamide;3-methylbutan-1-ol;2-methylheptane;bis(2-methylhexane);3-methyl-2-(2-methylsulfanylethyl)butan-1-ol;4-methylpentan-1-ol;3-methyl-2-phenylbutan-1-ol;methyl 2-propan-2-ylpentanoate;3-methyl-2-propan-2-ylpentan-1-ol;4-methyl-2-propan-2-ylpentan-1-ol;2-(2-methylpropyl)oxolane;4-propan-2-ylheptan-3-one;2-propan-2-ylhexan-1-ol;2-propan-2-ylpentanamide;2-propan-2-ylpentan-1-ol;2-propan-2-ylpropane-1,3-diol;1,1,1-trifluoro-3-propan-2-ylhexane
SMILESCC(C)C(CO)CC1CC1.CC(C)C(CO)CO.CC(C)C(CO)c1ccccc1.CC(C)CC(CO)C(C)C.CC(C)CC1CCCO1.CC(C)CCCO.CC(C)CCO.CCC(C)C(CO)C(C)C.CCCC(C(=O)CC)C(C)C.CCCC(C(=O)NCCO)C(C)C.CCCC(C(=O)OC)C(C)C.CCCC(C(N)=O)C(C)C.CCCC(C)C(C)C.CCCC(CC(F)(F)F)C(C)C.CCCC(CO)C(C)C.CCCCC(C)C.CCCCC(C)C.CCCCC(CO)C(C)C.CCCCCC(C)C.CSCCC(CO)C(C)C
InChIInChI=1S/C11H16O.C10H21NO2.C10H20O.C9H17F3.C9H18O2.C9H18O.3C9H20O.C8H17NO.C8H18OS.C8H16O.C8H18O.2C8H18.2C7H16.C6H14O2.C6H14O.C5H12O/c1-9(2)11(8-12)10-6-4-3-5-7-10;1-4-5-9(8(2)3)10(13)11-6-7-12;1-5-7-9(8(3)4)10(11)6-2;1-4-5-8(7(2)3)6-9(10,11)12;1-5-6-8(7(2)3)9(10)11-4;1-7(2)9(6-10)5-8-3-4-8;1-7(2)5-9(6-10)8(3)4;1-5-8(4)9(6-10)7(2)3;1-4-5-6-9(7-10)8(2)3;1-4-5-7(6(2)3)8(9)10;1-7(2)8(6-9)4-5-10-3;1-7(2)6-8-4-3-5-9-8;1-4-5-8(6-9)7(2)3;1-5-6-8(4)7(2)3;1-4-5-6-7-8(2)3;2*1-4-5-6-7(2)3;1-5(2)6(3-7)4-8;1-6(2)4-3-5-7;1-5(2)3-4-6/h3-7,9,11-12H,8H2,1-2H3;8-9,12H,4-7H2,1-3H3,(H,11,13);8-9H,5-7H2,1-4H3;7-8H,4-6H2,1-3H3;7-8H,5-6H2,1-4H3;7-10H,3-6H2,1-2H3;2*7-10H,5-6H2,1-4H3;8-10H,4-7H2,1-3H3;6-7H,4-5H2,1-3H3,(H2,9,10);7-9H,4-6H2,1-3H3;7-8H,3-6H2,1-2H3;7-9H,4-6H2,1-3H3;7-8H,5-6H2,1-4H3;8H,4-7H2,1-3H3;2*7H,4-6H2,1-3H3;5-8H,3-4H2,1-2H3;6-7H,3-5H2,1-2H3;5-6H,3-4H2,1-2H3
InChIKeyWDWRJLBCOPLLGA-UHFFFAOYSA-N
MW2724.64 g/mol
LogP44.41
Rot. Bonds75

About 2-(cyclopropylmethyl)-3-methylbutan-1-ol;2,3-dimethylhexane;N-(2-hydroxyethyl)-2-propan-2-ylpentanamide;3-methylbutan-1-ol;2-methylheptane;bis(2-methylhexane);3-methyl-2-(2-methylsulfanylethyl)butan-1-ol;4-methylpentan-1-ol;3-methyl-2-phenylbutan-1-ol;methyl 2-propan-2-ylpentanoate;3-methyl-2-propan-2-ylpentan-1-ol;4-methyl-2-propan-2-ylpentan-1-ol;2-(2-methylpropyl)oxolane;4-propan-2-ylheptan-3-one;2-propan-2-ylhexan-1-ol;2-propan-2-ylpentanamide;2-propan-2-ylpentan-1-ol;2-propan-2-ylpropane-1,3-diol;1,1,1-trifluoro-3-propan-2-ylhexane

2-(cyclopropylmethyl)-3-methylbutan-1-ol;2,3-dimethylhexane;N-(2-hydroxyethyl)-2-propan-2-ylpentanamide;3-methylbutan-1-ol;2-methylheptane;bis(2-methylhexane);3-methyl-2-(2-methylsulfanylethyl)butan-1-ol;4-methylpentan-1-ol;3-methyl-2-phenylbutan-1-ol;methyl 2-propan-2-ylpentanoate;3-methyl-2-propan-2-ylpentan-1-ol;4-methyl-2-propan-2-ylpentan-1-ol;2-(2-methylpropyl)oxolane;4-propan-2-ylheptan-3-one;2-propan-2-ylhexan-1-ol;2-propan-2-ylpentanamide;2-propan-2-ylpentan-1-ol;2-propan-2-ylpropane-1,3-diol;1,1,1-trifluoro-3-propan-2-ylhexane (PubChem CID 161477326) has the molecular formula C164H347F3N2O18S and a molecular weight of 2724.64 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-3-methylbutan-1-ol;2,3-dimethylhexane;N-(2-hydroxyethyl)-2-propan-2-ylpentanamide;3-methylbutan-1-ol;2-methylheptane;bis(2-methylhexane);3-methyl-2-(2-methylsulfanylethyl)butan-1-ol;4-methylpentan-1-ol;3-methyl-2-phenylbutan-1-ol;methyl 2-propan-2-ylpentanoate;3-methyl-2-propan-2-ylpentan-1-ol;4-methyl-2-propan-2-ylpentan-1-ol;2-(2-methylpropyl)oxolane;4-propan-2-ylheptan-3-one;2-propan-2-ylhexan-1-ol;2-propan-2-ylpentanamide;2-propan-2-ylpentan-1-ol;2-propan-2-ylpropane-1,3-diol;1,1,1-trifluoro-3-propan-2-ylhexane.

Molecular Properties

Compound Name2-(cyclopropylmethyl)-3-methylbutan-1-ol;2,3-dimethylhexane;N-(2-hydroxyethyl)-2-propan-2-ylpentanamide;3-methylbutan-1-ol;2-methylheptane;bis(2-methylhexane);3-methyl-2-(2-methylsulfanylethyl)butan-1-ol;4-methylpentan-1-ol;3-methyl-2-phenylbutan-1-ol;methyl 2-propan-2-ylpentanoate;3-methyl-2-propan-2-ylpentan-1-ol;4-methyl-2-propan-2-ylpentan-1-ol;2-(2-methylpropyl)oxolane;4-propan-2-ylheptan-3-one;2-propan-2-ylhexan-1-ol;2-propan-2-ylpentanamide;2-propan-2-ylpentan-1-ol;2-propan-2-ylpropane-1,3-diol;1,1,1-trifluoro-3-propan-2-ylhexane
PubChem CID161477326
Molecular FormulaC164H347F3N2O18S
Molecular Weight2724.64 g/mol
Exact Mass2722.60
IUPAC Name2-(cyclopropylmethyl)-3-methylbutan-1-ol;2,3-dimethylhexane;N-(2-hydroxyethyl)-2-propan-2-ylpentanamide;3-methylbutan-1-ol;2-methylheptane;bis(2-methylhexane);3-methyl-2-(2-methylsulfanylethyl)butan-1-ol;4-methylpentan-1-ol;3-methyl-2-phenylbutan-1-ol;methyl 2-propan-2-ylpentanoate;3-methyl-2-propan-2-ylpentan-1-ol;4-methyl-2-propan-2-ylpentan-1-ol;2-(2-methylpropyl)oxolane;4-propan-2-ylheptan-3-one;2-propan-2-ylhexan-1-ol;2-propan-2-ylpentanamide;2-propan-2-ylpentan-1-ol;2-propan-2-ylpropane-1,3-diol;1,1,1-trifluoro-3-propan-2-ylhexane
SMILESCC(C)C(CO)CC1CC1.CC(C)C(CO)CO.CC(C)C(CO)c1ccccc1.CC(C)CC(CO)C(C)C.CC(C)CC1CCCO1.CC(C)CCCO.CC(C)CCO.CCC(C)C(CO)C(C)C.CCCC(C(=O)CC)C(C)C.CCCC(C(=O)NCCO)C(C)C.CCCC(C(=O)OC)C(C)C.CCCC(C(N)=O)C(C)C.CCCC(C)C(C)C.CCCC(CC(F)(F)F)C(C)C.CCCC(CO)C(C)C.CCCCC(C)C.CCCCC(C)C.CCCCC(CO)C(C)C.CCCCCC(C)C.CSCCC(CO)C(C)C
InChIInChI=1S/C11H16O.C10H21NO2.C10H20O.C9H17F3.C9H18O2.C9H18O.3C9H20O.C8H17NO.C8H18OS.C8H16O.C8H18O.2C8H18.2C7H16.C6H14O2.C6H14O.C5H12O/c1-9(2)11(8-12)10-6-4-3-5-7-10;1-4-5-9(8(2)3)10(13)11-6-7-12;1-5-7-9(8(3)4)10(11)6-2;1-4-5-8(7(2)3)6-9(10,11)12;1-5-6-8(7(2)3)9(10)11-4;1-7(2)9(6-10)5-8-3-4-8;1-7(2)5-9(6-10)8(3)4;1-5-8(4)9(6-10)7(2)3;1-4-5-6-9(7-10)8(2)3;1-4-5-7(6(2)3)8(9)10;1-7(2)8(6-9)4-5-10-3;1-7(2)6-8-4-3-5-9-8;1-4-5-8(6-9)7(2)3;1-5-6-8(4)7(2)3;1-4-5-6-7-8(2)3;2*1-4-5-6-7(2)3;1-5(2)6(3-7)4-8;1-6(2)4-3-5-7;1-5(2)3-4-6/h3-7,9,11-12H,8H2,1-2H3;8-9,12H,4-7H2,1-3H3,(H,11,13);8-9H,5-7H2,1-4H3;7-8H,4-6H2,1-3H3;7-8H,5-6H2,1-4H3;7-10H,3-6H2,1-2H3;2*7-10H,5-6H2,1-4H3;8-10H,4-7H2,1-3H3;6-7H,4-5H2,1-3H3,(H2,9,10);7-9H,4-6H2,1-3H3;7-8H,3-6H2,1-2H3;7-9H,4-6H2,1-3H3;7-8H,5-6H2,1-4H3;8H,4-7H2,1-3H3;2*7H,4-6H2,1-3H3;5-8H,3-4H2,1-2H3;6-7H,3-5H2,1-2H3;5-6H,3-4H2,1-2H3
InChIKeyWDWRJLBCOPLLGA-UHFFFAOYSA-N
XLogP44.41
TPSA367.55 Ų
H-Bond Donors14
H-Bond Acceptors19
Rotatable Bonds75
Heavy Atoms188
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002724.64
LogP ≤ 544.41
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-(cyclopropylmethyl)-3-methylbutan-1-ol;2,3-dimethylhexane;N-(2-hydroxyethyl)-2-propan-2-ylpentanamide;3-methylbutan-1-ol;2-methylheptane;bis(2-methylhexane);3-methyl-2-(2-methylsulfanylethyl)butan-1-ol;4-methylpentan-1-ol;3-methyl-2-phenylbutan-1-ol;methyl 2-propan-2-ylpentanoate;3-methyl-2-propan-2-ylpentan-1-ol;4-methyl-2-propan-2-ylpentan-1-ol;2-(2-methylpropyl)oxolane;4-propan-2-ylheptan-3-one;2-propan-2-ylhexan-1-ol;2-propan-2-ylpentanamide;2-propan-2-ylpentan-1-ol;2-propan-2-ylpropane-1,3-diol;1,1,1-trifluoro-3-propan-2-ylhexane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-3-methylbutan-1-ol;2,3-dimethylhexane;N-(2-hydroxyethyl)-2-propan-2-ylpentanamide;3-methylbutan-1-ol;2-methylheptane;bis(2-methylhexane);3-methyl-2-(2-methylsulfanylethyl)butan-1-ol;4-methylpentan-1-ol;3-methyl-2-phenylbutan-1-ol;methyl 2-propan-2-ylpentanoate;3-methyl-2-propan-2-ylpentan-1-ol;4-methyl-2-propan-2-ylpentan-1-ol;2-(2-methylpropyl)oxolane;4-propan-2-ylheptan-3-one;2-propan-2-ylhexan-1-ol;2-propan-2-ylpentanamide;2-propan-2-ylpentan-1-ol;2-propan-2-ylpropane-1,3-diol;1,1,1-trifluoro-3-propan-2-ylhexane?
The IUPAC name of 2-(cyclopropylmethyl)-3-methylbutan-1-ol;2,3-dimethylhexane;N-(2-hydroxyethyl)-2-propan-2-ylpentanamide;3-methylbutan-1-ol;2-methylheptane;bis(2-methylhexane);3-methyl-2-(2-methylsulfanylethyl)butan-1-ol;4-methylpentan-1-ol;3-methyl-2-phenylbutan-1-ol;methyl 2-propan-2-ylpentanoate;3-methyl-2-propan-2-ylpentan-1-ol;4-methyl-2-propan-2-ylpentan-1-ol;2-(2-methylpropyl)oxolane;4-propan-2-ylheptan-3-one;2-propan-2-ylhexan-1-ol;2-propan-2-ylpentanamide;2-propan-2-ylpentan-1-ol;2-propan-2-ylpropane-1,3-diol;1,1,1-trifluoro-3-propan-2-ylhexane (CID 161477326) is 2-(cyclopropylmethyl)-3-methylbutan-1-ol;2,3-dimethylhexane;N-(2-hydroxyethyl)-2-propan-2-ylpentanamide;3-methylbutan-1-ol;2-methylheptane;bis(2-methylhexane);3-methyl-2-(2-methylsulfanylethyl)butan-1-ol;4-methylpentan-1-ol;3-methyl-2-phenylbutan-1-ol;methyl 2-propan-2-ylpentanoate;3-methyl-2-propan-2-ylpentan-1-ol;4-methyl-2-propan-2-ylpentan-1-ol;2-(2-methylpropyl)oxolane;4-propan-2-ylheptan-3-one;2-propan-2-ylhexan-1-ol;2-propan-2-ylpentanamide;2-propan-2-ylpentan-1-ol;2-propan-2-ylpropane-1,3-diol;1,1,1-trifluoro-3-propan-2-ylhexane.
What is the SMILES notation for 2-(cyclopropylmethyl)-3-methylbutan-1-ol;2,3-dimethylhexane;N-(2-hydroxyethyl)-2-propan-2-ylpentanamide;3-methylbutan-1-ol;2-methylheptane;bis(2-methylhexane);3-methyl-2-(2-methylsulfanylethyl)butan-1-ol;4-methylpentan-1-ol;3-methyl-2-phenylbutan-1-ol;methyl 2-propan-2-ylpentanoate;3-methyl-2-propan-2-ylpentan-1-ol;4-methyl-2-propan-2-ylpentan-1-ol;2-(2-methylpropyl)oxolane;4-propan-2-ylheptan-3-one;2-propan-2-ylhexan-1-ol;2-propan-2-ylpentanamide;2-propan-2-ylpentan-1-ol;2-propan-2-ylpropane-1,3-diol;1,1,1-trifluoro-3-propan-2-ylhexane?
The canonical SMILES for 2-(cyclopropylmethyl)-3-methylbutan-1-ol;2,3-dimethylhexane;N-(2-hydroxyethyl)-2-propan-2-ylpentanamide;3-methylbutan-1-ol;2-methylheptane;bis(2-methylhexane);3-methyl-2-(2-methylsulfanylethyl)butan-1-ol;4-methylpentan-1-ol;3-methyl-2-phenylbutan-1-ol;methyl 2-propan-2-ylpentanoate;3-methyl-2-propan-2-ylpentan-1-ol;4-methyl-2-propan-2-ylpentan-1-ol;2-(2-methylpropyl)oxolane;4-propan-2-ylheptan-3-one;2-propan-2-ylhexan-1-ol;2-propan-2-ylpentanamide;2-propan-2-ylpentan-1-ol;2-propan-2-ylpropane-1,3-diol;1,1,1-trifluoro-3-propan-2-ylhexane is CC(C)C(CO)CC1CC1.CC(C)C(CO)CO.CC(C)C(CO)c1ccccc1.CC(C)CC(CO)C(C)C.CC(C)CC1CCCO1.CC(C)CCCO.CC(C)CCO.CCC(C)C(CO)C(C)C.CCCC(C(=O)CC)C(C)C.CCCC(C(=O)NCCO)C(C)C.CCCC(C(=O)OC)C(C)C.CCCC(C(N)=O)C(C)C.CCCC(C)C(C)C.CCCC(CC(F)(F)F)C(C)C.CCCC(CO)C(C)C.CCCCC(C)C.CCCCC(C)C.CCCCC(CO)C(C)C.CCCCCC(C)C.CSCCC(CO)C(C)C.
What is the InChIKey of 2-(cyclopropylmethyl)-3-methylbutan-1-ol;2,3-dimethylhexane;N-(2-hydroxyethyl)-2-propan-2-ylpentanamide;3-methylbutan-1-ol;2-methylheptane;bis(2-methylhexane);3-methyl-2-(2-methylsulfanylethyl)butan-1-ol;4-methylpentan-1-ol;3-methyl-2-phenylbutan-1-ol;methyl 2-propan-2-ylpentanoate;3-methyl-2-propan-2-ylpentan-1-ol;4-methyl-2-propan-2-ylpentan-1-ol;2-(2-methylpropyl)oxolane;4-propan-2-ylheptan-3-one;2-propan-2-ylhexan-1-ol;2-propan-2-ylpentanamide;2-propan-2-ylpentan-1-ol;2-propan-2-ylpropane-1,3-diol;1,1,1-trifluoro-3-propan-2-ylhexane?
The InChIKey is WDWRJLBCOPLLGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O.C10H21NO2.C10H20O.C9H17F3.C9H18O2.C9H18O.3C9H20O.C8H17NO.C8H18OS.C8H16O.C8H18O.2C8H18.2C7H16.C6H14O2.C6H14O.C5H12O/c1-9(2)11(8-12)10-6-4-3-5-7-10;1-4-5-9(8(2)3)10(13)11-6-7-12;1-5-7-9(8(3)4)10(11)6-2;1-4-5-8(7(2)3)6-9(10,11)12;1-5-6-8(7(2)3)9(10)11-4;1-7(2)9(6-10)5-8-3-4-8;1-7(2)5-9(6-10)8(3)4;1-5-8(4)9(6-10)7(2)3;1-4-5-6-9(7-10)8(2)3;1-4-5-7(6(2)3)8(9)10;1-7(2)8(6-9)4-5-10-3;1-7(2)6-8-4-3-5-9-8;1-4-5-8(6-9)7(2)3;1-5-6-8(4)7(2)3;1-4-5-6-7-8(2)3;2*1-4-5-6-7(2)3;1-5(2)6(3-7)4-8;1-6(2)4-3-5-7;1-5(2)3-4-6/h3-7,9,11-12H,8H2,1-2H3;8-9,12H,4-7H2,1-3H3,(H,11,13);8-9H,5-7H2,1-4H3;7-8H,4-6H2,1-3H3;7-8H,5-6H2,1-4H3;7-10H,3-6H2,1-2H3;2*7-10H,5-6H2,1-4H3;8-10H,4-7H2,1-3H3;6-7H,4-5H2,1-3H3,(H2,9,10);7-9H,4-6H2,1-3H3;7-8H,3-6H2,1-2H3;7-9H,4-6H2,1-3H3;7-8H,5-6H2,1-4H3;8H,4-7H2,1-3H3;2*7H,4-6H2,1-3H3;5-8H,3-4H2,1-2H3;6-7H,3-5H2,1-2H3;5-6H,3-4H2,1-2H3.
What are the key properties of 2-(cyclopropylmethyl)-3-methylbutan-1-ol;2,3-dimethylhexane;N-(2-hydroxyethyl)-2-propan-2-ylpentanamide;3-methylbutan-1-ol;2-methylheptane;bis(2-methylhexane);3-methyl-2-(2-methylsulfanylethyl)butan-1-ol;4-methylpentan-1-ol;3-methyl-2-phenylbutan-1-ol;methyl 2-propan-2-ylpentanoate;3-methyl-2-propan-2-ylpentan-1-ol;4-methyl-2-propan-2-ylpentan-1-ol;2-(2-methylpropyl)oxolane;4-propan-2-ylheptan-3-one;2-propan-2-ylhexan-1-ol;2-propan-2-ylpentanamide;2-propan-2-ylpentan-1-ol;2-propan-2-ylpropane-1,3-diol;1,1,1-trifluoro-3-propan-2-ylhexane?
2-(cyclopropylmethyl)-3-methylbutan-1-ol;2,3-dimethylhexane;N-(2-hydroxyethyl)-2-propan-2-ylpentanamide;3-methylbutan-1-ol;2-methylheptane;bis(2-methylhexane);3-methyl-2-(2-methylsulfanylethyl)butan-1-ol;4-methylpentan-1-ol;3-methyl-2-phenylbutan-1-ol;methyl 2-propan-2-ylpentanoate;3-methyl-2-propan-2-ylpentan-1-ol;4-methyl-2-propan-2-ylpentan-1-ol;2-(2-methylpropyl)oxolane;4-propan-2-ylheptan-3-one;2-propan-2-ylhexan-1-ol;2-propan-2-ylpentanamide;2-propan-2-ylpentan-1-ol;2-propan-2-ylpropane-1,3-diol;1,1,1-trifluoro-3-propan-2-ylhexane has a molecular weight of 2724.64 g/mol, XLogP of 44.41, 75 rotatable bonds, 14 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethyl)-3-methylbutan-1-ol;2,3-dimethylhexane;N-(2-hydroxyethyl)-2-propan-2-ylpentanamide;3-methylbutan-1-ol;2-methylheptane;bis(2-methylhexane);3-methyl-2-(2-methylsulfanylethyl)butan-1-ol;4-methylpentan-1-ol;3-methyl-2-phenylbutan-1-ol;methyl 2-propan-2-ylpentanoate;3-methyl-2-propan-2-ylpentan-1-ol;4-methyl-2-propan-2-ylpentan-1-ol;2-(2-methylpropyl)oxolane;4-propan-2-ylheptan-3-one;2-propan-2-ylhexan-1-ol;2-propan-2-ylpentanamide;2-propan-2-ylpentan-1-ol;2-propan-2-ylpropane-1,3-diol;1,1,1-trifluoro-3-propan-2-ylhexane is sourced from PubChem (CID 161477326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).