12-ethylhexadeca-6,8,10-trien-14-yne-1,5-diol

C18H28O2 — CID 91060398

IUPAC12-ethylhexadeca-6,8,10-trien-14-yne-1,5-diol
SMILESCC#CCC(C=CC=CC=CC(O)CCCCO)CC
InChIInChI=1S/C18H28O2/c1-3-5-12-17(4-2)13-8-6-7-9-14-18(20)15-10-11-16-19/h6-9,13-14,17-20H,4,10-12,15-16H2,1-2H3
InChIKeyAMOSBEZEZQXJDI-UHFFFAOYSA-N
MW276.42 g/mol
LogP3.62
Rot. Bonds10

About 12-ethylhexadeca-6,8,10-trien-14-yne-1,5-diol

12-ethylhexadeca-6,8,10-trien-14-yne-1,5-diol (PubChem CID 91060398) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is 12-ethylhexadeca-6,8,10-trien-14-yne-1,5-diol.

Molecular Properties

Compound Name12-ethylhexadeca-6,8,10-trien-14-yne-1,5-diol
PubChem CID91060398
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name12-ethylhexadeca-6,8,10-trien-14-yne-1,5-diol
SMILESCC#CCC(C=CC=CC=CC(O)CCCCO)CC
InChIInChI=1S/C18H28O2/c1-3-5-12-17(4-2)13-8-6-7-9-14-18(20)15-10-11-16-19/h6-9,13-14,17-20H,4,10-12,15-16H2,1-2H3
InChIKeyAMOSBEZEZQXJDI-UHFFFAOYSA-N
XLogP3.62
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 53.62
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 12-ethylhexadeca-6,8,10-trien-14-yne-1,5-diol 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)-trideca-2,4,6-triene-1,8-diol
CID 10846135
tetradec-6-en-8,10,12-triyne-1,5-diol
CID 162890629
5,6,15,20-tetrahydroxyicosa-7,9,11,13-tetraenoic acid
CID 162821776
6,35-dihydroxypentatriaconta-2,4-dienoic acid
CID 138677863
(4S,5Z,7E,9E,11R)-tetradeca-5,7,9-triene-4,11-diol
CID 170250028
(E)-octadec-6-ene-1,8-diol
CID 10265918
octacos-10-ene-1,12-diol
CID 86172609
(5S,6Z,8E,10E,12R)-5,12-dihydroxyicosa-6,8,10-trienoic acid
CID 14753472
hexadec-12-yne-1,11,14-triol
CID 177314687
(5R)-heptane-1,5-diol
CID 170849468
(2E,4Z,6E,8E,10Z,12E)-14-hydroxydocosa-2,4,6,8,10,12-hexaenoic acid
CID 70674061
(4S)-4-hydroxynon-2-enal
CID 173082436

Frequently Asked Questions

What is the IUPAC name of 12-ethylhexadeca-6,8,10-trien-14-yne-1,5-diol?
The IUPAC name of 12-ethylhexadeca-6,8,10-trien-14-yne-1,5-diol (CID 91060398) is 12-ethylhexadeca-6,8,10-trien-14-yne-1,5-diol.
What is the SMILES notation for 12-ethylhexadeca-6,8,10-trien-14-yne-1,5-diol?
The canonical SMILES for 12-ethylhexadeca-6,8,10-trien-14-yne-1,5-diol is CC#CCC(C=CC=CC=CC(O)CCCCO)CC.
What is the InChIKey of 12-ethylhexadeca-6,8,10-trien-14-yne-1,5-diol?
The InChIKey is AMOSBEZEZQXJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O2/c1-3-5-12-17(4-2)13-8-6-7-9-14-18(20)15-10-11-16-19/h6-9,13-14,17-20H,4,10-12,15-16H2,1-2H3.
What are the key properties of 12-ethylhexadeca-6,8,10-trien-14-yne-1,5-diol?
12-ethylhexadeca-6,8,10-trien-14-yne-1,5-diol has a molecular weight of 276.42 g/mol, XLogP of 3.62, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-ethylhexadeca-6,8,10-trien-14-yne-1,5-diol is sourced from PubChem (CID 91060398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).