cyclohexyl octadeca-9,11,13-trienoate

C24H40O2 — CID 54410589

IUPACcyclohexyl octadeca-9,11,13-trienoate
SMILESCCCCC=CC=CC=CCCCCCCCC(=O)OC1CCCCC1
InChIInChI=1S/C24H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-24(25)26-23-20-17-16-18-21-23/h5-10,23H,2-4,11-22H2,1H3
InChIKeyVTVSKIQPABAMNW-UHFFFAOYSA-N
MW360.58 g/mol
LogP7.45
Rot. Bonds14

About cyclohexyl octadeca-9,11,13-trienoate

cyclohexyl octadeca-9,11,13-trienoate (PubChem CID 54410589) has the molecular formula C24H40O2 and a molecular weight of 360.58 g/mol. Its IUPAC name is cyclohexyl octadeca-9,11,13-trienoate.

Molecular Properties

Compound Namecyclohexyl octadeca-9,11,13-trienoate
PubChem CID54410589
Molecular FormulaC24H40O2
Molecular Weight360.58 g/mol
Exact Mass360.30
IUPAC Namecyclohexyl octadeca-9,11,13-trienoate
SMILESCCCCC=CC=CC=CCCCCCCCC(=O)OC1CCCCC1
InChIInChI=1S/C24H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-24(25)26-23-20-17-16-18-21-23/h5-10,23H,2-4,11-22H2,1H3
InChIKeyVTVSKIQPABAMNW-UHFFFAOYSA-N
XLogP7.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.58
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-hexadecanoyloxycyclohexyl) (Z)-octadec-9-enoate
CID 101255387
[4-[(Z)-octadec-9-enoyl]oxycyclohexyl] (Z)-octadec-9-enoate
CID 101255389
cyclobutyl pentadecanoate
CID 46229794
methyl (9E,11E,13E)-octadeca-9,11,13-trienoate
CID 6433658
copper;cyclohexyl butanoate
CID 67654151
methyl (9E,11E)-hexadeca-9,11-dienoate
CID 175988172
methyl hexadeca-9,11-dienoate
CID 71381501
(1-methylpiperidin-4-yl) (Z)-octadec-9-enoate
CID 141487314
cyclopropyl decanoate
CID 154321154
cyclohexyl 6-propoxyhexanoate
CID 134561647
heptyl octadeca-9,11,13-trienoate
CID 142761442
heptadecyl octadeca-9,11,13-trienoate
CID 168953218

Frequently Asked Questions

What is the IUPAC name of cyclohexyl octadeca-9,11,13-trienoate?
The IUPAC name of cyclohexyl octadeca-9,11,13-trienoate (CID 54410589) is cyclohexyl octadeca-9,11,13-trienoate.
What is the SMILES notation for cyclohexyl octadeca-9,11,13-trienoate?
The canonical SMILES for cyclohexyl octadeca-9,11,13-trienoate is CCCCC=CC=CC=CCCCCCCCC(=O)OC1CCCCC1.
What is the InChIKey of cyclohexyl octadeca-9,11,13-trienoate?
The InChIKey is VTVSKIQPABAMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-24(25)26-23-20-17-16-18-21-23/h5-10,23H,2-4,11-22H2,1H3.
What are the key properties of cyclohexyl octadeca-9,11,13-trienoate?
cyclohexyl octadeca-9,11,13-trienoate has a molecular weight of 360.58 g/mol, XLogP of 7.45, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl octadeca-9,11,13-trienoate is sourced from PubChem (CID 54410589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).