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

C32H56O4 — CID 138250409

IUPAC(Z)-8-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxyhexadec-9-enoic acid
SMILESCCC/C=C\C/C=C\CCCCCCCC(=O)OC(/C=C\CCCCCC)CCCCCCC(=O)O
InChIInChI=1S/C32H56O4/c1-3-5-7-9-11-12-13-14-15-16-17-19-25-29-32(35)36-30(26-22-18-10-8-6-4-2)27-23-20-21-24-28-31(33)34/h7,9,12-13,22,26,30H,3-6,8,10-11,14-21,23-25,27-29H2,1-2H3,(H,33,34)/b9-7-,13-12-,26-22-
InChIKeyRBXKDEFTOXITLO-AMQFRMELSA-N
MW504.80 g/mol
LogP9.88
Rot. Bonds26

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

(Z)-8-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxyhexadec-9-enoic acid (PubChem CID 138250409) has the molecular formula C32H56O4 and a molecular weight of 504.80 g/mol. Its IUPAC name is (Z)-8-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxyhexadec-9-enoic acid.

Molecular Properties

Compound Name(Z)-8-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxyhexadec-9-enoic acid
PubChem CID138250409
Molecular FormulaC32H56O4
Molecular Weight504.80 g/mol
Exact Mass504.42
IUPAC Name(Z)-8-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxyhexadec-9-enoic acid
SMILESCCC/C=C\C/C=C\CCCCCCCC(=O)OC(/C=C\CCCCCC)CCCCCCC(=O)O
InChIInChI=1S/C32H56O4/c1-3-5-7-9-11-12-13-14-15-16-17-19-25-29-32(35)36-30(26-22-18-10-8-6-4-2)27-23-20-21-24-28-31(33)34/h7,9,12-13,22,26,30H,3-6,8,10-11,14-21,23-25,27-29H2,1-2H3,(H,33,34)/b9-7-,13-12-,26-22-
InChIKeyRBXKDEFTOXITLO-AMQFRMELSA-N
XLogP9.88
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.80
LogP ≤ 59.88
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]oxyhexadec-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]oxyoctadec-9-enoic acid
CID 138262314
(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)-pentadec-9-enoyl]oxytridec-9-enoic acid
CID 138289238
(Z)-8-[(Z)-tridec-9-enoyl]oxyheptadec-9-enoic acid
CID 138170887
(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]oxyhexadec-9-enoic acid?
The IUPAC name of (Z)-8-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxyhexadec-9-enoic acid (CID 138250409) is (Z)-8-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxyhexadec-9-enoic acid.
What is the SMILES notation for (Z)-8-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxyhexadec-9-enoic acid?
The canonical SMILES for (Z)-8-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxyhexadec-9-enoic acid is CCC/C=C\C/C=C\CCCCCCCC(=O)OC(/C=C\CCCCCC)CCCCCCC(=O)O.
What is the InChIKey of (Z)-8-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxyhexadec-9-enoic acid?
The InChIKey is RBXKDEFTOXITLO-AMQFRMELSA-N. The full InChI is InChI=1S/C32H56O4/c1-3-5-7-9-11-12-13-14-15-16-17-19-25-29-32(35)36-30(26-22-18-10-8-6-4-2)27-23-20-21-24-28-31(33)34/h7,9,12-13,22,26,30H,3-6,8,10-11,14-21,23-25,27-29H2,1-2H3,(H,33,34)/b9-7-,13-12-,26-22-.
What are the key properties of (Z)-8-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxyhexadec-9-enoic acid?
(Z)-8-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxyhexadec-9-enoic acid has a molecular weight of 504.80 g/mol, XLogP of 9.88, 26 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]oxyhexadec-9-enoic acid is sourced from PubChem (CID 138250409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).