(4-hexadecanoyloxycyclohexyl) (Z)-octadec-9-enoate

C40H74O4 — CID 101255387

IUPAC(4-hexadecanoyloxycyclohexyl) (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC1CCC(OC(=O)CCCCCCCCCCCCCCC)CC1
InChIInChI=1S/C40H74O4/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(42)44-38-35-33-37(34-36-38)43-39(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,37-38H,3-16,19-36H2,1-2H3/b18-17-
InChIKeyLXLVZAXWQHYZLL-ZCXUNETKSA-N
MW619.03 g/mol
LogP12.90
Rot. Bonds31

About (4-hexadecanoyloxycyclohexyl) (Z)-octadec-9-enoate

(4-hexadecanoyloxycyclohexyl) (Z)-octadec-9-enoate (PubChem CID 101255387) has the molecular formula C40H74O4 and a molecular weight of 619.03 g/mol. Its IUPAC name is (4-hexadecanoyloxycyclohexyl) (Z)-octadec-9-enoate.

Molecular Properties

Compound Name(4-hexadecanoyloxycyclohexyl) (Z)-octadec-9-enoate
PubChem CID101255387
Molecular FormulaC40H74O4
Molecular Weight619.03 g/mol
Exact Mass618.56
IUPAC Name(4-hexadecanoyloxycyclohexyl) (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC1CCC(OC(=O)CCCCCCCCCCCCCCC)CC1
InChIInChI=1S/C40H74O4/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(42)44-38-35-33-37(34-36-38)43-39(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,37-38H,3-16,19-36H2,1-2H3/b18-17-
InChIKeyLXLVZAXWQHYZLL-ZCXUNETKSA-N
XLogP12.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds31
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.03
LogP ≤ 512.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

[4-[(Z)-octadec-9-enoyl]oxycyclohexyl] (Z)-octadec-9-enoate
CID 101255389
cyclopropyl decanoate
CID 154321154
(1-methylpiperidin-4-yl) (Z)-octadec-9-enoate
CID 141487314
cyclobutyl pentadecanoate
CID 46229794
cyclohexyl octadeca-9,11,13-trienoate
CID 54410589
[(3R)-oxolan-3-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 155456376
ethyl (Z)-icos-9-enoate
CID 72941815
ethyl octadec-8-enoate
CID 71350628
[(Z)-octadec-9-enoyl] pentacosanoate
CID 170168004
hexadecanoyl octadec-9-enoate
CID 54275429
[(Z)-hexadec-9-enoyl] hexadec-9-enoate
CID 173136221
[(3S)-1-methylpyrrolidin-3-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 134350272

Frequently Asked Questions

What is the IUPAC name of (4-hexadecanoyloxycyclohexyl) (Z)-octadec-9-enoate?
The IUPAC name of (4-hexadecanoyloxycyclohexyl) (Z)-octadec-9-enoate (CID 101255387) is (4-hexadecanoyloxycyclohexyl) (Z)-octadec-9-enoate.
What is the SMILES notation for (4-hexadecanoyloxycyclohexyl) (Z)-octadec-9-enoate?
The canonical SMILES for (4-hexadecanoyloxycyclohexyl) (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OC1CCC(OC(=O)CCCCCCCCCCCCCCC)CC1.
What is the InChIKey of (4-hexadecanoyloxycyclohexyl) (Z)-octadec-9-enoate?
The InChIKey is LXLVZAXWQHYZLL-ZCXUNETKSA-N. The full InChI is InChI=1S/C40H74O4/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(42)44-38-35-33-37(34-36-38)43-39(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,37-38H,3-16,19-36H2,1-2H3/b18-17-.
What are the key properties of (4-hexadecanoyloxycyclohexyl) (Z)-octadec-9-enoate?
(4-hexadecanoyloxycyclohexyl) (Z)-octadec-9-enoate has a molecular weight of 619.03 g/mol, XLogP of 12.90, 31 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hexadecanoyloxycyclohexyl) (Z)-octadec-9-enoate is sourced from PubChem (CID 101255387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).