acetic acid;(13E)-hexadeca-13,15-dien-6-ol

C18H34O3 — CID 175333798

IUPACacetic acid;(13E)-hexadeca-13,15-dien-6-ol
SMILESC=C/C=C/CCCCCCC(O)CCCCC.CC(=O)O
InChIInChI=1S/C16H30O.C2H4O2/c1-3-5-7-8-9-10-11-13-15-16(17)14-12-6-4-2;1-2(3)4/h3,5,7,16-17H,1,4,6,8-15H2,2H3;1H3,(H,3,4)/b7-5+;
InChIKeyMRMVNUHRHRAARG-GZOLSCHFSA-N
MW298.47 g/mol
LogP5.10
Rot. Bonds12

About acetic acid;(13E)-hexadeca-13,15-dien-6-ol

acetic acid;(13E)-hexadeca-13,15-dien-6-ol (PubChem CID 175333798) has the molecular formula C18H34O3 and a molecular weight of 298.47 g/mol. Its IUPAC name is acetic acid;(13E)-hexadeca-13,15-dien-6-ol.

Molecular Properties

Compound Nameacetic acid;(13E)-hexadeca-13,15-dien-6-ol
PubChem CID175333798
Molecular FormulaC18H34O3
Molecular Weight298.47 g/mol
Exact Mass298.25
IUPAC Nameacetic acid;(13E)-hexadeca-13,15-dien-6-ol
SMILESC=C/C=C/CCCCCCC(O)CCCCC.CC(=O)O
InChIInChI=1S/C16H30O.C2H4O2/c1-3-5-7-8-9-10-11-13-15-16(17)14-12-6-4-2;1-2(3)4/h3,5,7,16-17H,1,4,6,8-15H2,2H3;1H3,(H,3,4)/b7-5+;
InChIKeyMRMVNUHRHRAARG-GZOLSCHFSA-N
XLogP5.10
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.47
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': 'polyene', 'substructure': 'N/A'}

Analyze acetic acid;(13E)-hexadeca-13,15-dien-6-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2E,4E,6E)-15-hydroxyicosa-2,4,6-trienoic acid
CID 6439617
14-hydroxyicos-2-enoic acid
CID 54225996
3-pentyltrideca-10,12-dienoic acid
CID 173172715
3-hexyldodeca-9,11-dienoic acid
CID 175194896
heptadeca-14,16-dien-7-yl acetate
CID 145415265
octadeca-15,17-dien-6-yl acetate
CID 54472757
octacos-21-en-10-ol
CID 163011476
11-hydroxypentadec-2-enoic acid
CID 162983544
(15E)-octadeca-15,17-dien-6-amine
CID 142684215
(15E)-octadeca-15,17-dien-9-amine
CID 87547455
(17S)-17-hydroxydocosa-2,4,6,8,10,12-hexaenoic acid
CID 54157203
2-propylhexadeca-13,15-dienoic acid
CID 175937225

Frequently Asked Questions

What is the IUPAC name of acetic acid;(13E)-hexadeca-13,15-dien-6-ol?
The IUPAC name of acetic acid;(13E)-hexadeca-13,15-dien-6-ol (CID 175333798) is acetic acid;(13E)-hexadeca-13,15-dien-6-ol.
What is the SMILES notation for acetic acid;(13E)-hexadeca-13,15-dien-6-ol?
The canonical SMILES for acetic acid;(13E)-hexadeca-13,15-dien-6-ol is C=C/C=C/CCCCCCC(O)CCCCC.CC(=O)O.
What is the InChIKey of acetic acid;(13E)-hexadeca-13,15-dien-6-ol?
The InChIKey is MRMVNUHRHRAARG-GZOLSCHFSA-N. The full InChI is InChI=1S/C16H30O.C2H4O2/c1-3-5-7-8-9-10-11-13-15-16(17)14-12-6-4-2;1-2(3)4/h3,5,7,16-17H,1,4,6,8-15H2,2H3;1H3,(H,3,4)/b7-5+;.
What are the key properties of acetic acid;(13E)-hexadeca-13,15-dien-6-ol?
acetic acid;(13E)-hexadeca-13,15-dien-6-ol has a molecular weight of 298.47 g/mol, XLogP of 5.10, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(13E)-hexadeca-13,15-dien-6-ol is sourced from PubChem (CID 175333798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).