[4-[(Z)-octadec-9-enoyl]oxycyclohexyl] (Z)-octadec-9-enoate

C42H76O4 — CID 101255389

IUPAC[4-[(Z)-octadec-9-enoyl]oxycyclohexyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC1CCC(OC(=O)CCCCCCC/C=C\CCCCCCCC)CC1
InChIInChI=1S/C42H76O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(43)45-39-35-37-40(38-36-39)46-42(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39-40H,3-16,21-38H2,1-2H3/b19-17-,20-18-
InChIKeyCXXISHWYLNZVGB-CLFAGFIQSA-N
MW645.07 g/mol
LogP13.46
Rot. Bonds32

About [4-[(Z)-octadec-9-enoyl]oxycyclohexyl] (Z)-octadec-9-enoate

[4-[(Z)-octadec-9-enoyl]oxycyclohexyl] (Z)-octadec-9-enoate (PubChem CID 101255389) has the molecular formula C42H76O4 and a molecular weight of 645.07 g/mol. Its IUPAC name is [4-[(Z)-octadec-9-enoyl]oxycyclohexyl] (Z)-octadec-9-enoate.

Molecular Properties

Compound Name[4-[(Z)-octadec-9-enoyl]oxycyclohexyl] (Z)-octadec-9-enoate
PubChem CID101255389
Molecular FormulaC42H76O4
Molecular Weight645.07 g/mol
Exact Mass644.57
IUPAC Name[4-[(Z)-octadec-9-enoyl]oxycyclohexyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC1CCC(OC(=O)CCCCCCC/C=C\CCCCCCCC)CC1
InChIInChI=1S/C42H76O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(43)45-39-35-37-40(38-36-39)46-42(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39-40H,3-16,21-38H2,1-2H3/b19-17-,20-18-
InChIKeyCXXISHWYLNZVGB-CLFAGFIQSA-N
XLogP13.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.07
LogP ≤ 513.46
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'}

Analyze [4-[(Z)-octadec-9-enoyl]oxycyclohexyl] (Z)-octadec-9-enoate with MolForge

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Related Compounds

(4-hexadecanoyloxycyclohexyl) (Z)-octadec-9-enoate
CID 101255387
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-[(Z)-octadec-9-enoyl]oxycyclohexyl] (Z)-octadec-9-enoate?
The IUPAC name of [4-[(Z)-octadec-9-enoyl]oxycyclohexyl] (Z)-octadec-9-enoate (CID 101255389) is [4-[(Z)-octadec-9-enoyl]oxycyclohexyl] (Z)-octadec-9-enoate.
What is the SMILES notation for [4-[(Z)-octadec-9-enoyl]oxycyclohexyl] (Z)-octadec-9-enoate?
The canonical SMILES for [4-[(Z)-octadec-9-enoyl]oxycyclohexyl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OC1CCC(OC(=O)CCCCCCC/C=C\CCCCCCCC)CC1.
What is the InChIKey of [4-[(Z)-octadec-9-enoyl]oxycyclohexyl] (Z)-octadec-9-enoate?
The InChIKey is CXXISHWYLNZVGB-CLFAGFIQSA-N. The full InChI is InChI=1S/C42H76O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(43)45-39-35-37-40(38-36-39)46-42(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39-40H,3-16,21-38H2,1-2H3/b19-17-,20-18-.
What are the key properties of [4-[(Z)-octadec-9-enoyl]oxycyclohexyl] (Z)-octadec-9-enoate?
[4-[(Z)-octadec-9-enoyl]oxycyclohexyl] (Z)-octadec-9-enoate has a molecular weight of 645.07 g/mol, XLogP of 13.46, 32 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-octadec-9-enoyl]oxycyclohexyl] (Z)-octadec-9-enoate is sourced from PubChem (CID 101255389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).