(9Z,12Z)-octadeca-9,12-dienoic acid;bis(propane-1,2,3-triol)

C24H48O8 — CID 170352418

IUPAC(9Z,12Z)-octadeca-9,12-dienoic acid;bis(propane-1,2,3-triol)
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)O.OCC(O)CO.OCC(O)CO
InChIInChI=1S/C18H32O2.2C3H8O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;2*4-1-3(6)2-5/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);2*3-6H,1-2H2/b7-6-,10-9-;;
InChIKeyPTXIEZVBMVPYJO-JFHYDWJLSA-N
MW464.64 g/mol
LogP2.55
Rot. Bonds18

About (9Z,12Z)-octadeca-9,12-dienoic acid;bis(propane-1,2,3-triol)

(9Z,12Z)-octadeca-9,12-dienoic acid;bis(propane-1,2,3-triol) (PubChem CID 170352418) has the molecular formula C24H48O8 and a molecular weight of 464.64 g/mol. Its IUPAC name is (9Z,12Z)-octadeca-9,12-dienoic acid;bis(propane-1,2,3-triol).

Molecular Properties

Compound Name(9Z,12Z)-octadeca-9,12-dienoic acid;bis(propane-1,2,3-triol)
PubChem CID170352418
Molecular FormulaC24H48O8
Molecular Weight464.64 g/mol
Exact Mass464.33
IUPAC Name(9Z,12Z)-octadeca-9,12-dienoic acid;bis(propane-1,2,3-triol)
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)O.OCC(O)CO.OCC(O)CO
InChIInChI=1S/C18H32O2.2C3H8O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;2*4-1-3(6)2-5/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);2*3-6H,1-2H2/b7-6-,10-9-;;
InChIKeyPTXIEZVBMVPYJO-JFHYDWJLSA-N
XLogP2.55
TPSA158.68 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.64
LogP ≤ 52.55
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (9Z,12Z)-octadeca-9,12-dienoic acid;bis(propane-1,2,3-triol) 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

(9Z,12Z)-octadeca-9,12-dienoic acid;octadecanoic acid;propane-1,2,3-triol
CID 175437080
octakis((Z)-octadec-9-enoic acid);hexakis(propane-1,2,3-triol)
CID 159051686
propane-1,2,3-triol;tris(tetradec-6-enoic acid)
CID 173409589
decakis((Z)-octadec-9-enoic acid);hexakis(propane-1,2,3-triol)
CID 158491758
tris((Z)-octadec-9-enoic acid);heptakis(propane-1,2,3-triol)
CID 160707384
acetic acid;bis(octadec-9-enoic acid);propane-1,2,3-triol
CID 170849515
acetic acid;tris((Z)-octadec-9-enoic acid);propane-1,2,3-triol
CID 158015125
acetic acid;octadec-9-enoic acid;propane-1,2,3-triol;tetradecanoic acid
CID 170849518
propane-1,2,3-triol;tris(tetradec-9-enoic acid)
CID 173239402
(Z)-docos-13-enoic acid;2-hydroxypropanoic acid;propane-1,2,3-triol
CID 175940096
butane-1,2-diol;octadec-9-enoic acid
CID 173033220
(10E,13E)-nonadeca-10,13-dienoic acid
CID 5312516

Frequently Asked Questions

What is the IUPAC name of (9Z,12Z)-octadeca-9,12-dienoic acid;bis(propane-1,2,3-triol)?
The IUPAC name of (9Z,12Z)-octadeca-9,12-dienoic acid;bis(propane-1,2,3-triol) (CID 170352418) is (9Z,12Z)-octadeca-9,12-dienoic acid;bis(propane-1,2,3-triol).
What is the SMILES notation for (9Z,12Z)-octadeca-9,12-dienoic acid;bis(propane-1,2,3-triol)?
The canonical SMILES for (9Z,12Z)-octadeca-9,12-dienoic acid;bis(propane-1,2,3-triol) is CCCCC/C=C\C/C=C\CCCCCCCC(=O)O.OCC(O)CO.OCC(O)CO.
What is the InChIKey of (9Z,12Z)-octadeca-9,12-dienoic acid;bis(propane-1,2,3-triol)?
The InChIKey is PTXIEZVBMVPYJO-JFHYDWJLSA-N. The full InChI is InChI=1S/C18H32O2.2C3H8O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;2*4-1-3(6)2-5/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);2*3-6H,1-2H2/b7-6-,10-9-;;.
What are the key properties of (9Z,12Z)-octadeca-9,12-dienoic acid;bis(propane-1,2,3-triol)?
(9Z,12Z)-octadeca-9,12-dienoic acid;bis(propane-1,2,3-triol) has a molecular weight of 464.64 g/mol, XLogP of 2.55, 18 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,12Z)-octadeca-9,12-dienoic acid;bis(propane-1,2,3-triol) is sourced from PubChem (CID 170352418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).