butyl 2-methylbutanoate;cyclohexyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;2-methylbutanoic acid;10-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate

C50H92O11 — CID 158225780

IUPACbutyl 2-methylbutanoate;cyclohexyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;2-methylbutanoic acid;10-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1C2CCC1C1CCCC12.CCC(C)(C)C(=O)OC1CCCCC1.CCC(C)(C)C(=O)OCCO.CCC(C)C(=O)O.CCCCOC(=O)C(C)CC
InChIInChI=1S/C16H26O2.C12H22O2.C9H18O2.C8H16O3.C5H10O2/c1-4-16(2,3)15(17)18-14-12-8-9-13(14)11-7-5-6-10(11)12;1-4-12(2,3)11(13)14-10-8-6-5-7-9-10;1-4-6-7-11-9(10)8(3)5-2;1-4-8(2,3)7(10)11-6-5-9;1-3-4(2)5(6)7/h10-14H,4-9H2,1-3H3;10H,4-9H2,1-3H3;8H,4-7H2,1-3H3;9H,4-6H2,1-3H3;4H,3H2,1-2H3,(H,6,7)
InChIKeyGDTZMJKLUVOGJW-UHFFFAOYSA-N
MW869.27 g/mol
LogP11.54
Rot. Bonds17

About butyl 2-methylbutanoate;cyclohexyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;2-methylbutanoic acid;10-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate

butyl 2-methylbutanoate;cyclohexyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;2-methylbutanoic acid;10-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate (PubChem CID 158225780) has the molecular formula C50H92O11 and a molecular weight of 869.27 g/mol. Its IUPAC name is butyl 2-methylbutanoate;cyclohexyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;2-methylbutanoic acid;10-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Namebutyl 2-methylbutanoate;cyclohexyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;2-methylbutanoic acid;10-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate
PubChem CID158225780
Molecular FormulaC50H92O11
Molecular Weight869.27 g/mol
Exact Mass868.66
IUPAC Namebutyl 2-methylbutanoate;cyclohexyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;2-methylbutanoic acid;10-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1C2CCC1C1CCCC12.CCC(C)(C)C(=O)OC1CCCCC1.CCC(C)(C)C(=O)OCCO.CCC(C)C(=O)O.CCCCOC(=O)C(C)CC
InChIInChI=1S/C16H26O2.C12H22O2.C9H18O2.C8H16O3.C5H10O2/c1-4-16(2,3)15(17)18-14-12-8-9-13(14)11-7-5-6-10(11)12;1-4-12(2,3)11(13)14-10-8-6-5-7-9-10;1-4-6-7-11-9(10)8(3)5-2;1-4-8(2,3)7(10)11-6-5-9;1-3-4(2)5(6)7/h10-14H,4-9H2,1-3H3;10H,4-9H2,1-3H3;8H,4-7H2,1-3H3;9H,4-6H2,1-3H3;4H,3H2,1-2H3,(H,6,7)
InChIKeyGDTZMJKLUVOGJW-UHFFFAOYSA-N
XLogP11.54
TPSA162.73 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.27
LogP ≤ 511.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl 2-methylbutanoate;cyclohexyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;2-methylbutanoic acid;10-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

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CID 54002793
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CID 158422927
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2-hydroxyethyl 2,2-dimethylbutanoate;oxan-2-yl 2,2-dimethylbutanoate
CID 158680626
bis(3-(2,2-dimethylbutanoyloxy)propyl-trimethylazanium);trimethyl-[3-(2-methylbutanoyloxy)propyl]azanium;trichloride
CID 160559917
2,2-dimethylbutanenitrile;dodecyl 2-methylbutanoate;methyl 2,2-dimethylbutanoate
CID 91120306
tridecyl 2,2-dimethylbutanoate
CID 59651442
cyclohexyl 2,2-dimethylbutanoate;3,3-difluorobutyl 2,2-dimethylbutanoate;methane;2-oxopropyl 2,2-dimethylbutanoate
CID 159868558
butan-2-ylbenzene;2-hydroxyethyl 2,2-dimethylbutanoate;2-hydroxyethyl 2-methylbutanoate;methane;methyl 2,2-dimethylbutanoate;methyl 2-methylbutanoate
CID 161204608
cyclohexyl 2,3-dihydroxypropanoate;hexyl 2,3-dihydroxypropanoate
CID 166679999
3-hydroxypropyl 2-methylbutanoate;octadecyl 2-methylbutanoate
CID 91132998
1-butan-2-yl-3,5-di(propan-2-yl)benzene;cyclohexyl 2,2-dimethylbutanoate
CID 158773472

Frequently Asked Questions

What is the IUPAC name of butyl 2-methylbutanoate;cyclohexyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;2-methylbutanoic acid;10-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate?
The IUPAC name of butyl 2-methylbutanoate;cyclohexyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;2-methylbutanoic acid;10-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate (CID 158225780) is butyl 2-methylbutanoate;cyclohexyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;2-methylbutanoic acid;10-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate.
What is the SMILES notation for butyl 2-methylbutanoate;cyclohexyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;2-methylbutanoic acid;10-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate?
The canonical SMILES for butyl 2-methylbutanoate;cyclohexyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;2-methylbutanoic acid;10-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1C2CCC1C1CCCC12.CCC(C)(C)C(=O)OC1CCCCC1.CCC(C)(C)C(=O)OCCO.CCC(C)C(=O)O.CCCCOC(=O)C(C)CC.
What is the InChIKey of butyl 2-methylbutanoate;cyclohexyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;2-methylbutanoic acid;10-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate?
The InChIKey is GDTZMJKLUVOGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2.C12H22O2.C9H18O2.C8H16O3.C5H10O2/c1-4-16(2,3)15(17)18-14-12-8-9-13(14)11-7-5-6-10(11)12;1-4-12(2,3)11(13)14-10-8-6-5-7-9-10;1-4-6-7-11-9(10)8(3)5-2;1-4-8(2,3)7(10)11-6-5-9;1-3-4(2)5(6)7/h10-14H,4-9H2,1-3H3;10H,4-9H2,1-3H3;8H,4-7H2,1-3H3;9H,4-6H2,1-3H3;4H,3H2,1-2H3,(H,6,7).
What are the key properties of butyl 2-methylbutanoate;cyclohexyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;2-methylbutanoic acid;10-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate?
butyl 2-methylbutanoate;cyclohexyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;2-methylbutanoic acid;10-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate has a molecular weight of 869.27 g/mol, XLogP of 11.54, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-methylbutanoate;cyclohexyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;2-methylbutanoic acid;10-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate is sourced from PubChem (CID 158225780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).