formic acid;(9Z,12Z)-octadeca-9,12-dienoic acid

C19H34O4 — CID 175479222

IUPACformic acid;(9Z,12Z)-octadeca-9,12-dienoic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)O.O=CO
InChIInChI=1S/C18H32O2.CH2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;2-1-3/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);1H,(H,2,3)/b7-6-,10-9-;
InChIKeyXXVJEUSFDIWJQH-NBTZWHCOSA-N
MW326.48 g/mol
LogP5.59
Rot. Bonds14

About formic acid;(9Z,12Z)-octadeca-9,12-dienoic acid

formic acid;(9Z,12Z)-octadeca-9,12-dienoic acid (PubChem CID 175479222) has the molecular formula C19H34O4 and a molecular weight of 326.48 g/mol. Its IUPAC name is formic acid;(9Z,12Z)-octadeca-9,12-dienoic acid.

Molecular Properties

Compound Nameformic acid;(9Z,12Z)-octadeca-9,12-dienoic acid
PubChem CID175479222
Molecular FormulaC19H34O4
Molecular Weight326.48 g/mol
Exact Mass326.25
IUPAC Nameformic acid;(9Z,12Z)-octadeca-9,12-dienoic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)O.O=CO
InChIInChI=1S/C18H32O2.CH2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;2-1-3/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);1H,(H,2,3)/b7-6-,10-9-;
InChIKeyXXVJEUSFDIWJQH-NBTZWHCOSA-N
XLogP5.59
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.48
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tetracosa-9,12,15,18-tetraenoic acid
CID 75955148
(9E,12E)-(113C)octadeca-9,12-dienoic acid
CID 171042521
heptacosa-14,17-dienoic acid
CID 169276989
octacosa-10,13,16-trienoic acid
CID 169277248
(9Z,12Z,15Z)-henicosa-9,12,15-trienoic acid
CID 14647994
tetracosa-16,19-dienoic acid
CID 169277269
(23Z,26Z)-tetratriaconta-23,26-dienoic acid
CID 165284032
(10E,13E)-nonadeca-10,13-dienoic acid
CID 5312516
(10E,13E)-octadeca-10,13-dienoic acid
CID 22457197
triaconta-18,21-dienoic acid
CID 169276961
octacosa-15,18-dienoic acid
CID 169277492
(7Z)-docosa-7,10,13,16-tetraenoic acid
CID 87131782

Frequently Asked Questions

What is the IUPAC name of formic acid;(9Z,12Z)-octadeca-9,12-dienoic acid?
The IUPAC name of formic acid;(9Z,12Z)-octadeca-9,12-dienoic acid (CID 175479222) is formic acid;(9Z,12Z)-octadeca-9,12-dienoic acid.
What is the SMILES notation for formic acid;(9Z,12Z)-octadeca-9,12-dienoic acid?
The canonical SMILES for formic acid;(9Z,12Z)-octadeca-9,12-dienoic acid is CCCCC/C=C\C/C=C\CCCCCCCC(=O)O.O=CO.
What is the InChIKey of formic acid;(9Z,12Z)-octadeca-9,12-dienoic acid?
The InChIKey is XXVJEUSFDIWJQH-NBTZWHCOSA-N. The full InChI is InChI=1S/C18H32O2.CH2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;2-1-3/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);1H,(H,2,3)/b7-6-,10-9-;.
What are the key properties of formic acid;(9Z,12Z)-octadeca-9,12-dienoic acid?
formic acid;(9Z,12Z)-octadeca-9,12-dienoic acid has a molecular weight of 326.48 g/mol, XLogP of 5.59, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;(9Z,12Z)-octadeca-9,12-dienoic acid is sourced from PubChem (CID 175479222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).