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

C19H34O3 — CID 139897007

IUPAC(9Z,12Z)-2-(hydroxymethyl)octadeca-9,12-dienoic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCC(CO)C(=O)O
InChIInChI=1S/C19H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(17-20)19(21)22/h6-7,9-10,18,20H,2-5,8,11-17H2,1H3,(H,21,22)/b7-6-,10-9-
InChIKeyCCYNPKRRQRMZLK-HZJYTTRNSA-N
MW310.48 g/mol
LogP5.10
Rot. Bonds15

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

(9Z,12Z)-2-(hydroxymethyl)octadeca-9,12-dienoic acid (PubChem CID 139897007) has the molecular formula C19H34O3 and a molecular weight of 310.48 g/mol. Its IUPAC name is (9Z,12Z)-2-(hydroxymethyl)octadeca-9,12-dienoic acid.

Molecular Properties

Compound Name(9Z,12Z)-2-(hydroxymethyl)octadeca-9,12-dienoic acid
PubChem CID139897007
Molecular FormulaC19H34O3
Molecular Weight310.48 g/mol
Exact Mass310.25
IUPAC Name(9Z,12Z)-2-(hydroxymethyl)octadeca-9,12-dienoic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCC(CO)C(=O)O
InChIInChI=1S/C19H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(17-20)19(21)22/h6-7,9-10,18,20H,2-5,8,11-17H2,1H3,(H,21,22)/b7-6-,10-9-
InChIKeyCCYNPKRRQRMZLK-HZJYTTRNSA-N
XLogP5.10
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.48
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(9Z,12Z)-2-hexyloctadeca-9,12-dienoic acid
CID 122446351
2-dodecyloctadeca-9,12,15-trienoic acid
CID 54256759
(Z)-2-[(Z)-octadec-9-enyl]docos-13-enoic acid
CID 87920196
2-icos-11-enyltetracos-15-enoic acid
CID 54547643
2-[(Z)-tetradec-7-enyl]icosanoic acid
CID 56844148
19,21-di(heptadecyl)nonatriaconta-6,9,30,33-tetraen-20-one
CID 123225204
2-dodec-6-enylbutanedioic acid
CID 174779156
2-[(E)-dodec-5-enyl]butanedioic acid
CID 101277904
(Z)-2-(2-chloroethyl)docos-13-enoic acid
CID 175201489
(9E,12E,15E)-2-ethyloctadeca-9,12,15-trienoic acid
CID 22321183
2-methyldocosa-7,10,13,16-tetraenoic acid
CID 173392719
(E)-2-ethyldodec-6-enoic acid
CID 169209778

Frequently Asked Questions

What is the IUPAC name of (9Z,12Z)-2-(hydroxymethyl)octadeca-9,12-dienoic acid?
The IUPAC name of (9Z,12Z)-2-(hydroxymethyl)octadeca-9,12-dienoic acid (CID 139897007) is (9Z,12Z)-2-(hydroxymethyl)octadeca-9,12-dienoic acid.
What is the SMILES notation for (9Z,12Z)-2-(hydroxymethyl)octadeca-9,12-dienoic acid?
The canonical SMILES for (9Z,12Z)-2-(hydroxymethyl)octadeca-9,12-dienoic acid is CCCCC/C=C\C/C=C\CCCCCCC(CO)C(=O)O.
What is the InChIKey of (9Z,12Z)-2-(hydroxymethyl)octadeca-9,12-dienoic acid?
The InChIKey is CCYNPKRRQRMZLK-HZJYTTRNSA-N. The full InChI is InChI=1S/C19H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(17-20)19(21)22/h6-7,9-10,18,20H,2-5,8,11-17H2,1H3,(H,21,22)/b7-6-,10-9-.
What are the key properties of (9Z,12Z)-2-(hydroxymethyl)octadeca-9,12-dienoic acid?
(9Z,12Z)-2-(hydroxymethyl)octadeca-9,12-dienoic acid has a molecular weight of 310.48 g/mol, XLogP of 5.10, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,12Z)-2-(hydroxymethyl)octadeca-9,12-dienoic acid is sourced from PubChem (CID 139897007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).