(9Z,12Z)-2,2-bis(2,3-dihydroxypropyl)octadeca-9,12-dienoic acid

C24H44O6 — CID 88550484

IUPAC(9Z,12Z)-2,2-bis(2,3-dihydroxypropyl)octadeca-9,12-dienoic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCC(CC(O)CO)(CC(O)CO)C(=O)O
InChIInChI=1S/C24H44O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24(23(29)30,17-21(27)19-25)18-22(28)20-26/h6-7,9-10,21-22,25-28H,2-5,8,11-20H2,1H3,(H,29,30)/b7-6-,10-9-
InChIKeyRAOZYNKZHPONNS-HZJYTTRNSA-N
MW428.61 g/mol
LogP3.97
Rot. Bonds20

About (9Z,12Z)-2,2-bis(2,3-dihydroxypropyl)octadeca-9,12-dienoic acid

(9Z,12Z)-2,2-bis(2,3-dihydroxypropyl)octadeca-9,12-dienoic acid (PubChem CID 88550484) has the molecular formula C24H44O6 and a molecular weight of 428.61 g/mol. Its IUPAC name is (9Z,12Z)-2,2-bis(2,3-dihydroxypropyl)octadeca-9,12-dienoic acid.

Molecular Properties

Compound Name(9Z,12Z)-2,2-bis(2,3-dihydroxypropyl)octadeca-9,12-dienoic acid
PubChem CID88550484
Molecular FormulaC24H44O6
Molecular Weight428.61 g/mol
Exact Mass428.31
IUPAC Name(9Z,12Z)-2,2-bis(2,3-dihydroxypropyl)octadeca-9,12-dienoic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCC(CC(O)CO)(CC(O)CO)C(=O)O
InChIInChI=1S/C24H44O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24(23(29)30,17-21(27)19-25)18-22(28)20-26/h6-7,9-10,21-22,25-28H,2-5,8,11-20H2,1H3,(H,29,30)/b7-6-,10-9-
InChIKeyRAOZYNKZHPONNS-HZJYTTRNSA-N
XLogP3.97
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.61
LogP ≤ 53.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (9Z,12Z)-2,2-bis(2,3-dihydroxypropyl)octadeca-9,12-dienoic acid with MolForge

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Related Compounds

alumane;(Z)-2,2-bis(2-methylpropyl)octadec-9-enoic acid
CID 175578247
(Z)-19-(2,3-dihydroxypropyl)-19-(2-hydroxyethoxycarbonyl)pentatriacont-26-enoic acid
CID 87208577
2-(2,3-dihydroxypropyl)-2-tetradecylicosanedioic acid
CID 90097816
(9Z,12Z)-octadeca-9,12-dienoic acid;bis(propane-1,2,3-triol)
CID 170352418
2-(2,3-dihydroxypropyl)-2-octyldodecanedioic acid
CID 23115187
(9Z,12Z)-octadeca-9,12-dienoic acid;octadecanoic acid;propane-1,2,3-triol
CID 175437080
2-methyl-2-octadeca-9,12-dienylpropanedioic acid
CID 173462523
(11Z,14Z)-2-amino-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienoic acid
CID 146620095
propane-1,2,3-triol;(Z)-2,2,3-tri(tetradecyl)octadec-9-enoic acid
CID 175217551
(12Z,15Z)-3-[(Z)-octadec-9-enyl]henicosa-12,15-diene-1,2,3-triol
CID 140658654
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

Frequently Asked Questions

What is the IUPAC name of (9Z,12Z)-2,2-bis(2,3-dihydroxypropyl)octadeca-9,12-dienoic acid?
The IUPAC name of (9Z,12Z)-2,2-bis(2,3-dihydroxypropyl)octadeca-9,12-dienoic acid (CID 88550484) is (9Z,12Z)-2,2-bis(2,3-dihydroxypropyl)octadeca-9,12-dienoic acid.
What is the SMILES notation for (9Z,12Z)-2,2-bis(2,3-dihydroxypropyl)octadeca-9,12-dienoic acid?
The canonical SMILES for (9Z,12Z)-2,2-bis(2,3-dihydroxypropyl)octadeca-9,12-dienoic acid is CCCCC/C=C\C/C=C\CCCCCCC(CC(O)CO)(CC(O)CO)C(=O)O.
What is the InChIKey of (9Z,12Z)-2,2-bis(2,3-dihydroxypropyl)octadeca-9,12-dienoic acid?
The InChIKey is RAOZYNKZHPONNS-HZJYTTRNSA-N. The full InChI is InChI=1S/C24H44O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24(23(29)30,17-21(27)19-25)18-22(28)20-26/h6-7,9-10,21-22,25-28H,2-5,8,11-20H2,1H3,(H,29,30)/b7-6-,10-9-.
What are the key properties of (9Z,12Z)-2,2-bis(2,3-dihydroxypropyl)octadeca-9,12-dienoic acid?
(9Z,12Z)-2,2-bis(2,3-dihydroxypropyl)octadeca-9,12-dienoic acid has a molecular weight of 428.61 g/mol, XLogP of 3.97, 20 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,12Z)-2,2-bis(2,3-dihydroxypropyl)octadeca-9,12-dienoic acid is sourced from PubChem (CID 88550484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).