(9Z,12E)-pentadeca-3,9,12-trien-1-yne-6,7-diol

C15H22O2 — CID 135042298

IUPAC(9Z,12E)-pentadeca-3,9,12-trien-1-yne-6,7-diol
SMILESC#CC=CCC(O)C(O)C/C=C\C/C=C/CC
InChIInChI=1S/C15H22O2/c1-3-5-7-8-9-11-13-15(17)14(16)12-10-6-4-2/h2,5-7,9-11,14-17H,3,8,12-13H2,1H3/b7-5+,10-6?,11-9-
InChIKeyIAEFGPNTEIJHNJ-JXXNMKFRSA-N
MW234.34 g/mol
LogP2.59
Rot. Bonds8

About (9Z,12E)-pentadeca-3,9,12-trien-1-yne-6,7-diol

(9Z,12E)-pentadeca-3,9,12-trien-1-yne-6,7-diol (PubChem CID 135042298) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (9Z,12E)-pentadeca-3,9,12-trien-1-yne-6,7-diol.

Molecular Properties

Compound Name(9Z,12E)-pentadeca-3,9,12-trien-1-yne-6,7-diol
PubChem CID135042298
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(9Z,12E)-pentadeca-3,9,12-trien-1-yne-6,7-diol
SMILESC#CC=CCC(O)C(O)C/C=C\C/C=C/CC
InChIInChI=1S/C15H22O2/c1-3-5-7-8-9-11-13-15(17)14(16)12-10-6-4-2/h2,5-7,9-11,14-17H,3,8,12-13H2,1H3/b7-5+,10-6?,11-9-
InChIKeyIAEFGPNTEIJHNJ-JXXNMKFRSA-N
XLogP2.59
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3Z,6R,7R,9Z,12Z)-pentadeca-3,9,12-trien-1-yne-6,7-diol
CID 162957489
(3E,9Z,12Z)-7-chloropentadeca-3,9,12-trien-1-yn-6-ol
CID 23427896
6-chloropentadeca-3,9,12-trien-1-yn-7-ol
CID 162938534
(3Z,6R,7R,9Z,12Z)-7-chloropentadeca-3,9,12-trien-1-yn-6-ol
CID 139585524
[(3E,6R,7R,9Z,12E)-6-acetyloxypentadeca-3,9,12-trien-1-yn-7-yl] acetate
CID 101356857
(E)-hex-3-en-1-yne
CID 5367402
(4Z,7Z,10R,11S,13Z,16Z,19Z)-10,11-dihydroxydocosa-4,7,13,16,19-pentaenoic acid
CID 129364490
methyl (7Z,10Z,13Z,16Z,19Z)-4,5-dihydroxydocosa-7,10,13,16,19-pentaenoate
CID 134166246
pentadeca-3,6,9,12-tetraene
CID 123748490
1-(disulfanyl)henicosa-3,6,9,12,15,18-hexaen-1-ol
CID 123521424
(7S,9S,10S,12Z,15Z)-7,9,10-trihydroxyoctadeca-12,15-dienoic acid
CID 125416249
3-aminopentadeca-7,9,12-triene-4,5-diol
CID 139291179

Frequently Asked Questions

What is the IUPAC name of (9Z,12E)-pentadeca-3,9,12-trien-1-yne-6,7-diol?
The IUPAC name of (9Z,12E)-pentadeca-3,9,12-trien-1-yne-6,7-diol (CID 135042298) is (9Z,12E)-pentadeca-3,9,12-trien-1-yne-6,7-diol.
What is the SMILES notation for (9Z,12E)-pentadeca-3,9,12-trien-1-yne-6,7-diol?
The canonical SMILES for (9Z,12E)-pentadeca-3,9,12-trien-1-yne-6,7-diol is C#CC=CCC(O)C(O)C/C=C\C/C=C/CC.
What is the InChIKey of (9Z,12E)-pentadeca-3,9,12-trien-1-yne-6,7-diol?
The InChIKey is IAEFGPNTEIJHNJ-JXXNMKFRSA-N. The full InChI is InChI=1S/C15H22O2/c1-3-5-7-8-9-11-13-15(17)14(16)12-10-6-4-2/h2,5-7,9-11,14-17H,3,8,12-13H2,1H3/b7-5+,10-6?,11-9-.
What are the key properties of (9Z,12E)-pentadeca-3,9,12-trien-1-yne-6,7-diol?
(9Z,12E)-pentadeca-3,9,12-trien-1-yne-6,7-diol has a molecular weight of 234.34 g/mol, XLogP of 2.59, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,12E)-pentadeca-3,9,12-trien-1-yne-6,7-diol is sourced from PubChem (CID 135042298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).