2,4-dimethylpentane;1-ethoxypropyl 3-propan-2-ylcyclohexane-1-carboxylate;N-(4-hydroxycyclohexyl)-3-propan-2-ylcyclohexane-1-carboxamide;bis(N-(2-hydroxyethyl)-3-propan-2-ylcyclohexane-1-carboxamide);methane;4-(3-methylbutyl)cyclohexene;4-methylpentanenitrile;oxan-2-yl 3-propan-2-ylcyclohexane-1-carboxylate

C110H240N4O12 — CID 158394112

IUPAC2,4-dimethylpentane;1-ethoxypropyl 3-propan-2-ylcyclohexane-1-carboxylate;N-(4-hydroxycyclohexyl)-3-propan-2-ylcyclohexane-1-carboxamide;bis(N-(2-hydroxyethyl)-3-propan-2-ylcyclohexane-1-carboxamide);methane;4-(3-methylbutyl)cyclohexene;4-methylpentanenitrile;oxan-2-yl 3-propan-2-ylcyclohexane-1-carboxylate
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CC(C)C1CCCC(C(=O)NC2CCC(O)CC2)C1.CC(C)C1CCCC(C(=O)NCCO)C1.CC(C)C1CCCC(C(=O)NCCO)C1.CC(C)C1CCCC(C(=O)OC2CCCCO2)C1.CC(C)CC(C)C.CC(C)CCC#N.CC(C)CCC1CC=CCC1.CCOC(CC)OC(=O)C1CCCC(C(C)C)C1
InChIInChI=1S/C16H29NO2.C15H26O3.C15H28O3.2C12H23NO2.C11H20.C7H16.C6H11N.16CH4/c1-11(2)12-4-3-5-13(10-12)16(19)17-14-6-8-15(18)9-7-14;1-11(2)12-6-5-7-13(10-12)15(16)18-14-8-3-4-9-17-14;1-5-14(17-6-2)18-15(16)13-9-7-8-12(10-13)11(3)4;2*1-9(2)10-4-3-5-11(8-10)12(15)13-6-7-14;1-10(2)8-9-11-6-4-3-5-7-11;1-6(2)5-7(3)4;1-6(2)4-3-5-7;;;;;;;;;;;;;;;;/h11-15,18H,3-10H2,1-2H3,(H,17,19);11-14H,3-10H2,1-2H3;11-14H,5-10H2,1-4H3;2*9-11,14H,3-8H2,1-2H3,(H,13,15);3-4,10-11H,5-9H2,1-2H3;6-7H,5H2,1-4H3;6H,3-4H2,1-2H3;16*1H4
InChIKeyGXIFSDVCUDMTAC-UHFFFAOYSA-N
MW1811.15 g/mol
LogP31.86
Rot. Bonds27

About 2,4-dimethylpentane;1-ethoxypropyl 3-propan-2-ylcyclohexane-1-carboxylate;N-(4-hydroxycyclohexyl)-3-propan-2-ylcyclohexane-1-carboxamide;bis(N-(2-hydroxyethyl)-3-propan-2-ylcyclohexane-1-carboxamide);methane;4-(3-methylbutyl)cyclohexene;4-methylpentanenitrile;oxan-2-yl 3-propan-2-ylcyclohexane-1-carboxylate

2,4-dimethylpentane;1-ethoxypropyl 3-propan-2-ylcyclohexane-1-carboxylate;N-(4-hydroxycyclohexyl)-3-propan-2-ylcyclohexane-1-carboxamide;bis(N-(2-hydroxyethyl)-3-propan-2-ylcyclohexane-1-carboxamide);methane;4-(3-methylbutyl)cyclohexene;4-methylpentanenitrile;oxan-2-yl 3-propan-2-ylcyclohexane-1-carboxylate (PubChem CID 158394112) has the molecular formula C110H240N4O12 and a molecular weight of 1811.15 g/mol. Its IUPAC name is 2,4-dimethylpentane;1-ethoxypropyl 3-propan-2-ylcyclohexane-1-carboxylate;N-(4-hydroxycyclohexyl)-3-propan-2-ylcyclohexane-1-carboxamide;bis(N-(2-hydroxyethyl)-3-propan-2-ylcyclohexane-1-carboxamide);methane;4-(3-methylbutyl)cyclohexene;4-methylpentanenitrile;oxan-2-yl 3-propan-2-ylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name2,4-dimethylpentane;1-ethoxypropyl 3-propan-2-ylcyclohexane-1-carboxylate;N-(4-hydroxycyclohexyl)-3-propan-2-ylcyclohexane-1-carboxamide;bis(N-(2-hydroxyethyl)-3-propan-2-ylcyclohexane-1-carboxamide);methane;4-(3-methylbutyl)cyclohexene;4-methylpentanenitrile;oxan-2-yl 3-propan-2-ylcyclohexane-1-carboxylate
PubChem CID158394112
Molecular FormulaC110H240N4O12
Molecular Weight1811.15 g/mol
Exact Mass1809.83
IUPAC Name2,4-dimethylpentane;1-ethoxypropyl 3-propan-2-ylcyclohexane-1-carboxylate;N-(4-hydroxycyclohexyl)-3-propan-2-ylcyclohexane-1-carboxamide;bis(N-(2-hydroxyethyl)-3-propan-2-ylcyclohexane-1-carboxamide);methane;4-(3-methylbutyl)cyclohexene;4-methylpentanenitrile;oxan-2-yl 3-propan-2-ylcyclohexane-1-carboxylate
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CC(C)C1CCCC(C(=O)NC2CCC(O)CC2)C1.CC(C)C1CCCC(C(=O)NCCO)C1.CC(C)C1CCCC(C(=O)NCCO)C1.CC(C)C1CCCC(C(=O)OC2CCCCO2)C1.CC(C)CC(C)C.CC(C)CCC#N.CC(C)CCC1CC=CCC1.CCOC(CC)OC(=O)C1CCCC(C(C)C)C1
InChIInChI=1S/C16H29NO2.C15H26O3.C15H28O3.2C12H23NO2.C11H20.C7H16.C6H11N.16CH4/c1-11(2)12-4-3-5-13(10-12)16(19)17-14-6-8-15(18)9-7-14;1-11(2)12-6-5-7-13(10-12)15(16)18-14-8-3-4-9-17-14;1-5-14(17-6-2)18-15(16)13-9-7-8-12(10-13)11(3)4;2*1-9(2)10-4-3-5-11(8-10)12(15)13-6-7-14;1-10(2)8-9-11-6-4-3-5-7-11;1-6(2)5-7(3)4;1-6(2)4-3-5-7;;;;;;;;;;;;;;;;/h11-15,18H,3-10H2,1-2H3,(H,17,19);11-14H,3-10H2,1-2H3;11-14H,5-10H2,1-4H3;2*9-11,14H,3-8H2,1-2H3,(H,13,15);3-4,10-11H,5-9H2,1-2H3;6-7H,5H2,1-4H3;6H,3-4H2,1-2H3;16*1H4
InChIKeyGXIFSDVCUDMTAC-UHFFFAOYSA-N
XLogP31.86
TPSA242.84 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds27
Heavy Atoms126
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001811.15
LogP ≤ 531.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2,4-dimethylpentane;1-ethoxypropyl 3-propan-2-ylcyclohexane-1-carboxylate;N-(4-hydroxycyclohexyl)-3-propan-2-ylcyclohexane-1-carboxamide;bis(N-(2-hydroxyethyl)-3-propan-2-ylcyclohexane-1-carboxamide);methane;4-(3-methylbutyl)cyclohexene;4-methylpentanenitrile;oxan-2-yl 3-propan-2-ylcyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethylpentane;1-ethoxypropyl 3-propan-2-ylcyclohexane-1-carboxylate;N-(4-hydroxycyclohexyl)-3-propan-2-ylcyclohexane-1-carboxamide;bis(N-(2-hydroxyethyl)-3-propan-2-ylcyclohexane-1-carboxamide);methane;4-(3-methylbutyl)cyclohexene;4-methylpentanenitrile;oxan-2-yl 3-propan-2-ylcyclohexane-1-carboxylate?
The IUPAC name of 2,4-dimethylpentane;1-ethoxypropyl 3-propan-2-ylcyclohexane-1-carboxylate;N-(4-hydroxycyclohexyl)-3-propan-2-ylcyclohexane-1-carboxamide;bis(N-(2-hydroxyethyl)-3-propan-2-ylcyclohexane-1-carboxamide);methane;4-(3-methylbutyl)cyclohexene;4-methylpentanenitrile;oxan-2-yl 3-propan-2-ylcyclohexane-1-carboxylate (CID 158394112) is 2,4-dimethylpentane;1-ethoxypropyl 3-propan-2-ylcyclohexane-1-carboxylate;N-(4-hydroxycyclohexyl)-3-propan-2-ylcyclohexane-1-carboxamide;bis(N-(2-hydroxyethyl)-3-propan-2-ylcyclohexane-1-carboxamide);methane;4-(3-methylbutyl)cyclohexene;4-methylpentanenitrile;oxan-2-yl 3-propan-2-ylcyclohexane-1-carboxylate.
What is the SMILES notation for 2,4-dimethylpentane;1-ethoxypropyl 3-propan-2-ylcyclohexane-1-carboxylate;N-(4-hydroxycyclohexyl)-3-propan-2-ylcyclohexane-1-carboxamide;bis(N-(2-hydroxyethyl)-3-propan-2-ylcyclohexane-1-carboxamide);methane;4-(3-methylbutyl)cyclohexene;4-methylpentanenitrile;oxan-2-yl 3-propan-2-ylcyclohexane-1-carboxylate?
The canonical SMILES for 2,4-dimethylpentane;1-ethoxypropyl 3-propan-2-ylcyclohexane-1-carboxylate;N-(4-hydroxycyclohexyl)-3-propan-2-ylcyclohexane-1-carboxamide;bis(N-(2-hydroxyethyl)-3-propan-2-ylcyclohexane-1-carboxamide);methane;4-(3-methylbutyl)cyclohexene;4-methylpentanenitrile;oxan-2-yl 3-propan-2-ylcyclohexane-1-carboxylate is C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CC(C)C1CCCC(C(=O)NC2CCC(O)CC2)C1.CC(C)C1CCCC(C(=O)NCCO)C1.CC(C)C1CCCC(C(=O)NCCO)C1.CC(C)C1CCCC(C(=O)OC2CCCCO2)C1.CC(C)CC(C)C.CC(C)CCC#N.CC(C)CCC1CC=CCC1.CCOC(CC)OC(=O)C1CCCC(C(C)C)C1.
What is the InChIKey of 2,4-dimethylpentane;1-ethoxypropyl 3-propan-2-ylcyclohexane-1-carboxylate;N-(4-hydroxycyclohexyl)-3-propan-2-ylcyclohexane-1-carboxamide;bis(N-(2-hydroxyethyl)-3-propan-2-ylcyclohexane-1-carboxamide);methane;4-(3-methylbutyl)cyclohexene;4-methylpentanenitrile;oxan-2-yl 3-propan-2-ylcyclohexane-1-carboxylate?
The InChIKey is GXIFSDVCUDMTAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO2.C15H26O3.C15H28O3.2C12H23NO2.C11H20.C7H16.C6H11N.16CH4/c1-11(2)12-4-3-5-13(10-12)16(19)17-14-6-8-15(18)9-7-14;1-11(2)12-6-5-7-13(10-12)15(16)18-14-8-3-4-9-17-14;1-5-14(17-6-2)18-15(16)13-9-7-8-12(10-13)11(3)4;2*1-9(2)10-4-3-5-11(8-10)12(15)13-6-7-14;1-10(2)8-9-11-6-4-3-5-7-11;1-6(2)5-7(3)4;1-6(2)4-3-5-7;;;;;;;;;;;;;;;;/h11-15,18H,3-10H2,1-2H3,(H,17,19);11-14H,3-10H2,1-2H3;11-14H,5-10H2,1-4H3;2*9-11,14H,3-8H2,1-2H3,(H,13,15);3-4,10-11H,5-9H2,1-2H3;6-7H,5H2,1-4H3;6H,3-4H2,1-2H3;16*1H4.
What are the key properties of 2,4-dimethylpentane;1-ethoxypropyl 3-propan-2-ylcyclohexane-1-carboxylate;N-(4-hydroxycyclohexyl)-3-propan-2-ylcyclohexane-1-carboxamide;bis(N-(2-hydroxyethyl)-3-propan-2-ylcyclohexane-1-carboxamide);methane;4-(3-methylbutyl)cyclohexene;4-methylpentanenitrile;oxan-2-yl 3-propan-2-ylcyclohexane-1-carboxylate?
2,4-dimethylpentane;1-ethoxypropyl 3-propan-2-ylcyclohexane-1-carboxylate;N-(4-hydroxycyclohexyl)-3-propan-2-ylcyclohexane-1-carboxamide;bis(N-(2-hydroxyethyl)-3-propan-2-ylcyclohexane-1-carboxamide);methane;4-(3-methylbutyl)cyclohexene;4-methylpentanenitrile;oxan-2-yl 3-propan-2-ylcyclohexane-1-carboxylate has a molecular weight of 1811.15 g/mol, XLogP of 31.86, 27 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethylpentane;1-ethoxypropyl 3-propan-2-ylcyclohexane-1-carboxylate;N-(4-hydroxycyclohexyl)-3-propan-2-ylcyclohexane-1-carboxamide;bis(N-(2-hydroxyethyl)-3-propan-2-ylcyclohexane-1-carboxamide);methane;4-(3-methylbutyl)cyclohexene;4-methylpentanenitrile;oxan-2-yl 3-propan-2-ylcyclohexane-1-carboxylate is sourced from PubChem (CID 158394112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).