(9Z,12Z)-2-(dihydroxymethyl)octadeca-9,12-dienoic acid

C19H34O4 — CID 141316227

IUPAC(9Z,12Z)-2-(dihydroxymethyl)octadeca-9,12-dienoic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCC(C(=O)O)C(O)O
InChIInChI=1S/C19H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18(20)21)19(22)23/h6-7,9-10,17-18,20-21H,2-5,8,11-16H2,1H3,(H,22,23)/b7-6-,10-9-
InChIKeyVHNJRYJSNVWYGR-HZJYTTRNSA-N
MW326.48 g/mol
LogP4.42
Rot. Bonds15

About (9Z,12Z)-2-(dihydroxymethyl)octadeca-9,12-dienoic acid

(9Z,12Z)-2-(dihydroxymethyl)octadeca-9,12-dienoic acid (PubChem CID 141316227) has the molecular formula C19H34O4 and a molecular weight of 326.48 g/mol. Its IUPAC name is (9Z,12Z)-2-(dihydroxymethyl)octadeca-9,12-dienoic acid.

Molecular Properties

Compound Name(9Z,12Z)-2-(dihydroxymethyl)octadeca-9,12-dienoic acid
PubChem CID141316227
Molecular FormulaC19H34O4
Molecular Weight326.48 g/mol
Exact Mass326.25
IUPAC Name(9Z,12Z)-2-(dihydroxymethyl)octadeca-9,12-dienoic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCC(C(=O)O)C(O)O
InChIInChI=1S/C19H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18(20)21)19(22)23/h6-7,9-10,17-18,20-21H,2-5,8,11-16H2,1H3,(H,22,23)/b7-6-,10-9-
InChIKeyVHNJRYJSNVWYGR-HZJYTTRNSA-N
XLogP4.42
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(9E,12E)-2-propan-2-yloctadeca-9,12-dienoic acid
CID 23175818
2-[(7Z,10Z)-hexadeca-7,10-dienyl]-3-(6-methylheptyl)butanedioic acid
CID 177312923
(Z)-2-(1-hydroxyethyl)octadec-9-enoic acid
CID 141002833
(Z)-2-docosyl-3-hydroxynonatriacont-18-enoic acid
CID 138454181
(9Z,12Z)-2-hexyloctadeca-9,12-dienoic acid
CID 122446351
(E)-2-propan-2-yloctadec-9-enoic acid
CID 21159543
(Z)-2-dodecan-2-yloctadec-9-enoic acid
CID 175593918
(Z,2R)-2-[(1S)-1-hydroxyprop-2-ynyl]hexadec-9-enoic acid
CID 135593155
2-methyldocosa-7,10,13,16-tetraenoic acid
CID 173392719
(E)-2-hydroxyicos-11-enoic acid
CID 87314905
(Z)-2-hydroxyheptadec-8-enoic acid
CID 139771523
(Z,2R)-2-hydroxytricos-14-enoic acid
CID 162876154

Frequently Asked Questions

What is the IUPAC name of (9Z,12Z)-2-(dihydroxymethyl)octadeca-9,12-dienoic acid?
The IUPAC name of (9Z,12Z)-2-(dihydroxymethyl)octadeca-9,12-dienoic acid (CID 141316227) is (9Z,12Z)-2-(dihydroxymethyl)octadeca-9,12-dienoic acid.
What is the SMILES notation for (9Z,12Z)-2-(dihydroxymethyl)octadeca-9,12-dienoic acid?
The canonical SMILES for (9Z,12Z)-2-(dihydroxymethyl)octadeca-9,12-dienoic acid is CCCCC/C=C\C/C=C\CCCCCCC(C(=O)O)C(O)O.
What is the InChIKey of (9Z,12Z)-2-(dihydroxymethyl)octadeca-9,12-dienoic acid?
The InChIKey is VHNJRYJSNVWYGR-HZJYTTRNSA-N. The full InChI is InChI=1S/C19H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18(20)21)19(22)23/h6-7,9-10,17-18,20-21H,2-5,8,11-16H2,1H3,(H,22,23)/b7-6-,10-9-.
What are the key properties of (9Z,12Z)-2-(dihydroxymethyl)octadeca-9,12-dienoic acid?
(9Z,12Z)-2-(dihydroxymethyl)octadeca-9,12-dienoic acid has a molecular weight of 326.48 g/mol, XLogP of 4.42, 15 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,12Z)-2-(dihydroxymethyl)octadeca-9,12-dienoic acid is sourced from PubChem (CID 141316227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).