(1-hexyl-2,2-dimethylcyclohexyl) (Z)-octadec-9-enoate

C32H60O2 — CID 118385487

IUPAC(1-hexyl-2,2-dimethylcyclohexyl) (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC1(CCCCCC)CCCCC1(C)C
InChIInChI=1S/C32H60O2/c1-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-26-30(33)34-32(28-23-10-8-6-2)29-25-24-27-31(32,3)4/h15-16H,5-14,17-29H2,1-4H3/b16-15-
InChIKeyVYGIRGHNZXVXJF-NXVVXOECSA-N
MW476.83 g/mol
LogP10.88
Rot. Bonds21

About (1-hexyl-2,2-dimethylcyclohexyl) (Z)-octadec-9-enoate

(1-hexyl-2,2-dimethylcyclohexyl) (Z)-octadec-9-enoate (PubChem CID 118385487) has the molecular formula C32H60O2 and a molecular weight of 476.83 g/mol. Its IUPAC name is (1-hexyl-2,2-dimethylcyclohexyl) (Z)-octadec-9-enoate.

Molecular Properties

Compound Name(1-hexyl-2,2-dimethylcyclohexyl) (Z)-octadec-9-enoate
PubChem CID118385487
Molecular FormulaC32H60O2
Molecular Weight476.83 g/mol
Exact Mass476.46
IUPAC Name(1-hexyl-2,2-dimethylcyclohexyl) (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC1(CCCCCC)CCCCC1(C)C
InChIInChI=1S/C32H60O2/c1-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-26-30(33)34-32(28-23-10-8-6-2)29-25-24-27-31(32,3)4/h15-16H,5-14,17-29H2,1-4H3/b16-15-
InChIKeyVYGIRGHNZXVXJF-NXVVXOECSA-N
XLogP10.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.83
LogP ≤ 510.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(Z)-octadec-9-enoyl] pentacosanoate
CID 170168004
hexadecanoyl octadec-9-enoate
CID 54275429
[(Z)-hexadec-9-enoyl] hexadec-9-enoate
CID 173136221
methyl (Z)-dotriacont-15-enoate
CID 100966062
methyl octadec-7-enoate
CID 543314
methyl (Z)-octadec-12-enoate
CID 12963317
methyl (E)-octadec-7-enoate
CID 5364440
methyl (Z)-octadec-9-enoate
CID 5364509
methyl (E)-octadec-12-enoate
CID 5364503
cadmium;[(Z)-octadec-9-enoyl] (Z)-octadec-9-enoate
CID 174884194
azane;[(Z)-octadec-9-enoyl] octadec-9-enoate
CID 134587557
methyl 8-(1-heptylcyclohexyl)octanoate
CID 118260042

Frequently Asked Questions

What is the IUPAC name of (1-hexyl-2,2-dimethylcyclohexyl) (Z)-octadec-9-enoate?
The IUPAC name of (1-hexyl-2,2-dimethylcyclohexyl) (Z)-octadec-9-enoate (CID 118385487) is (1-hexyl-2,2-dimethylcyclohexyl) (Z)-octadec-9-enoate.
What is the SMILES notation for (1-hexyl-2,2-dimethylcyclohexyl) (Z)-octadec-9-enoate?
The canonical SMILES for (1-hexyl-2,2-dimethylcyclohexyl) (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OC1(CCCCCC)CCCCC1(C)C.
What is the InChIKey of (1-hexyl-2,2-dimethylcyclohexyl) (Z)-octadec-9-enoate?
The InChIKey is VYGIRGHNZXVXJF-NXVVXOECSA-N. The full InChI is InChI=1S/C32H60O2/c1-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-26-30(33)34-32(28-23-10-8-6-2)29-25-24-27-31(32,3)4/h15-16H,5-14,17-29H2,1-4H3/b16-15-.
What are the key properties of (1-hexyl-2,2-dimethylcyclohexyl) (Z)-octadec-9-enoate?
(1-hexyl-2,2-dimethylcyclohexyl) (Z)-octadec-9-enoate has a molecular weight of 476.83 g/mol, XLogP of 10.88, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hexyl-2,2-dimethylcyclohexyl) (Z)-octadec-9-enoate is sourced from PubChem (CID 118385487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).