(9Z,12E)-9,10,12,13-tetradeuteriooctadeca-9,12-dienoic acid

C18H32O2 — CID 171042595

IUPAC(9Z,12E)-9,10,12,13-tetradeuteriooctadeca-9,12-dienoic acid
SMILES[2H]/C(CCCCCCCC(=O)O)=C(\[2H])C/C([2H])=C(\[2H])CCCCC
InChIInChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6+,10-9-/i6D,7D,9D,10D
InChIKeyOYHQOLUKZRVURQ-NELFIUMYSA-N
MW284.48 g/mol
LogP5.88
Rot. Bonds14

About (9Z,12E)-9,10,12,13-tetradeuteriooctadeca-9,12-dienoic acid

(9Z,12E)-9,10,12,13-tetradeuteriooctadeca-9,12-dienoic acid (PubChem CID 171042595) has the molecular formula C18H32O2 and a molecular weight of 284.48 g/mol. Its IUPAC name is (9Z,12E)-9,10,12,13-tetradeuteriooctadeca-9,12-dienoic acid.

Molecular Properties

Compound Name(9Z,12E)-9,10,12,13-tetradeuteriooctadeca-9,12-dienoic acid
PubChem CID171042595
Molecular FormulaC18H32O2
Molecular Weight284.48 g/mol
Exact Mass284.27
IUPAC Name(9Z,12E)-9,10,12,13-tetradeuteriooctadeca-9,12-dienoic acid
SMILES[2H]/C(CCCCCCCC(=O)O)=C(\[2H])C/C([2H])=C(\[2H])CCCCC
InChIInChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6+,10-9-/i6D,7D,9D,10D
InChIKeyOYHQOLUKZRVURQ-NELFIUMYSA-N
XLogP5.88
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.48
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (9Z,12E)-9,10,12,13-tetradeuteriooctadeca-9,12-dienoic acid with MolForge

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Related Compounds

(5Z,8Z,11E)-5,6,8,9,11,12-hexadeuterioicosa-5,8,11-trienoic acid
CID 171042774
5,6,8,9,11,12,14,15-octadeuterioicosa-5,8,11,14-tetraenoic acid
CID 53394032
(23E,29E)-heptatriaconta-23,29-dienoic acid
CID 87652352
docosanoic acid;(Z)-icos-9-enoic acid
CID 159601642
(E)-nonadec-7-enoic acid
CID 5312514
(7Z,15Z)-docosa-7,15-dienoic acid
CID 52921832
hexadec-9-enoic acid;(Z)-hexadec-9-enoic acid
CID 87100136
(Z)-hexadec-9-enoic acid;octadecanoic acid;(Z)-octadec-9-enoic acid
CID 157299242
octadecane;octadec-9-enoic acid
CID 158603673
decanoic acid;octadec-9-enoic acid
CID 173212255
(Z)-pentadec-6-enoic acid
CID 13128939
(Z)-(1613C)hexadec-9-enoic acid
CID 171379046

Frequently Asked Questions

What is the IUPAC name of (9Z,12E)-9,10,12,13-tetradeuteriooctadeca-9,12-dienoic acid?
The IUPAC name of (9Z,12E)-9,10,12,13-tetradeuteriooctadeca-9,12-dienoic acid (CID 171042595) is (9Z,12E)-9,10,12,13-tetradeuteriooctadeca-9,12-dienoic acid.
What is the SMILES notation for (9Z,12E)-9,10,12,13-tetradeuteriooctadeca-9,12-dienoic acid?
The canonical SMILES for (9Z,12E)-9,10,12,13-tetradeuteriooctadeca-9,12-dienoic acid is [2H]/C(CCCCCCCC(=O)O)=C(\[2H])C/C([2H])=C(\[2H])CCCCC.
What is the InChIKey of (9Z,12E)-9,10,12,13-tetradeuteriooctadeca-9,12-dienoic acid?
The InChIKey is OYHQOLUKZRVURQ-NELFIUMYSA-N. The full InChI is InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6+,10-9-/i6D,7D,9D,10D.
What are the key properties of (9Z,12E)-9,10,12,13-tetradeuteriooctadeca-9,12-dienoic acid?
(9Z,12E)-9,10,12,13-tetradeuteriooctadeca-9,12-dienoic acid has a molecular weight of 284.48 g/mol, XLogP of 5.88, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,12E)-9,10,12,13-tetradeuteriooctadeca-9,12-dienoic acid is sourced from PubChem (CID 171042595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).