(Z)-8-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxyoctadec-9-enoic acid

C34H60O4 — CID 138262314

IUPAC(Z)-8-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxyoctadec-9-enoic acid
SMILESCCC/C=C\C/C=C\CCCCCCCC(=O)OC(/C=C\CCCCCCCC)CCCCCCC(=O)O
InChIInChI=1S/C34H60O4/c1-3-5-7-9-11-13-14-15-16-17-19-21-27-31-34(37)38-32(29-25-22-23-26-30-33(35)36)28-24-20-18-12-10-8-6-4-2/h7,9,13-14,24,28,32H,3-6,8,10-12,15-23,25-27,29-31H2,1-2H3,(H,35,36)/b9-7-,14-13-,28-24-
InChIKeySMKVVYVLRKXQKO-VUFJLFPDSA-N
MW532.85 g/mol
LogP10.66
Rot. Bonds28

About (Z)-8-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxyoctadec-9-enoic acid

(Z)-8-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxyoctadec-9-enoic acid (PubChem CID 138262314) has the molecular formula C34H60O4 and a molecular weight of 532.85 g/mol. Its IUPAC name is (Z)-8-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxyoctadec-9-enoic acid.

Molecular Properties

Compound Name(Z)-8-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxyoctadec-9-enoic acid
PubChem CID138262314
Molecular FormulaC34H60O4
Molecular Weight532.85 g/mol
Exact Mass532.45
IUPAC Name(Z)-8-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxyoctadec-9-enoic acid
SMILESCCC/C=C\C/C=C\CCCCCCCC(=O)OC(/C=C\CCCCCCCC)CCCCCCC(=O)O
InChIInChI=1S/C34H60O4/c1-3-5-7-9-11-13-14-15-16-17-19-21-27-31-34(37)38-32(29-25-22-23-26-30-33(35)36)28-24-20-18-12-10-8-6-4-2/h7,9,13-14,24,28,32H,3-6,8,10-12,15-23,25-27,29-31H2,1-2H3,(H,35,36)/b9-7-,14-13-,28-24-
InChIKeySMKVVYVLRKXQKO-VUFJLFPDSA-N
XLogP10.66
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds28
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.85
LogP ≤ 510.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z)-8-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxyoctadec-9-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-8-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxyhexadec-9-enoic acid
CID 138250409
(9Z,12Z)-8-[(Z)-docos-13-enoyl]oxyhexadeca-9,12-dienoic acid
CID 138276891
(9Z,12Z)-8-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxyhexadeca-9,12-dienoic acid
CID 138185153
(11Z,14Z)-10-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxyicosa-11,14-dienoic acid
CID 138126747
(9Z,12Z)-8-[(Z)-tridec-9-enoyl]oxyoctadeca-9,12-dienoic acid
CID 138292567
(Z)-8-[(13Z,16Z)-docosa-13,16-dienoyl]oxynonadec-9-enoic acid
CID 138156519
(Z)-8-[(Z)-tridec-9-enoyl]oxyheptadec-9-enoic acid
CID 138170887
(Z)-8-[(Z)-pentadec-9-enoyl]oxytridec-9-enoic acid
CID 138289238
(Z)-8-[(Z)-hexadec-9-enoyl]oxytridec-9-enoic acid
CID 138303168
(11Z,14Z)-10-octadecanoyloxyhenicosa-11,14-dienoic acid
CID 138161589
(11Z,14Z)-10-icosanoyloxyhenicosa-11,14-dienoic acid
CID 138170393
(9Z,12Z)-8-heptanoyloxynonadeca-9,12-dienoic acid
CID 138202238

Frequently Asked Questions

What is the IUPAC name of (Z)-8-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxyoctadec-9-enoic acid?
The IUPAC name of (Z)-8-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxyoctadec-9-enoic acid (CID 138262314) is (Z)-8-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxyoctadec-9-enoic acid.
What is the SMILES notation for (Z)-8-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxyoctadec-9-enoic acid?
The canonical SMILES for (Z)-8-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxyoctadec-9-enoic acid is CCC/C=C\C/C=C\CCCCCCCC(=O)OC(/C=C\CCCCCCCC)CCCCCCC(=O)O.
What is the InChIKey of (Z)-8-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxyoctadec-9-enoic acid?
The InChIKey is SMKVVYVLRKXQKO-VUFJLFPDSA-N. The full InChI is InChI=1S/C34H60O4/c1-3-5-7-9-11-13-14-15-16-17-19-21-27-31-34(37)38-32(29-25-22-23-26-30-33(35)36)28-24-20-18-12-10-8-6-4-2/h7,9,13-14,24,28,32H,3-6,8,10-12,15-23,25-27,29-31H2,1-2H3,(H,35,36)/b9-7-,14-13-,28-24-.
What are the key properties of (Z)-8-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxyoctadec-9-enoic acid?
(Z)-8-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxyoctadec-9-enoic acid has a molecular weight of 532.85 g/mol, XLogP of 10.66, 28 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-8-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxyoctadec-9-enoic acid is sourced from PubChem (CID 138262314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).