(3E,9Z,12Z)-7-chloropentadeca-3,9,12-trien-1-yn-6-ol

C15H21ClO — CID 23427896

IUPAC(3E,9Z,12Z)-7-chloropentadeca-3,9,12-trien-1-yn-6-ol
SMILESC#C/C=C/CC(O)C(Cl)C/C=C\C/C=C\CC
InChIInChI=1S/C15H21ClO/c1-3-5-7-8-9-11-12-14(16)15(17)13-10-6-4-2/h2,5-7,9-11,14-15,17H,3,8,12-13H2,1H3/b7-5-,10-6+,11-9-
InChIKeyKGHXRSHHDUOLQI-NJZRPCRESA-N
MW252.78 g/mol
LogP3.84
Rot. Bonds8

About (3E,9Z,12Z)-7-chloropentadeca-3,9,12-trien-1-yn-6-ol

(3E,9Z,12Z)-7-chloropentadeca-3,9,12-trien-1-yn-6-ol (PubChem CID 23427896) has the molecular formula C15H21ClO and a molecular weight of 252.78 g/mol. Its IUPAC name is (3E,9Z,12Z)-7-chloropentadeca-3,9,12-trien-1-yn-6-ol.

Molecular Properties

Compound Name(3E,9Z,12Z)-7-chloropentadeca-3,9,12-trien-1-yn-6-ol
PubChem CID23427896
Molecular FormulaC15H21ClO
Molecular Weight252.78 g/mol
Exact Mass252.13
IUPAC Name(3E,9Z,12Z)-7-chloropentadeca-3,9,12-trien-1-yn-6-ol
SMILESC#C/C=C/CC(O)C(Cl)C/C=C\C/C=C\CC
InChIInChI=1S/C15H21ClO/c1-3-5-7-8-9-11-12-14(16)15(17)13-10-6-4-2/h2,5-7,9-11,14-15,17H,3,8,12-13H2,1H3/b7-5-,10-6+,11-9-
InChIKeyKGHXRSHHDUOLQI-NJZRPCRESA-N
XLogP3.84
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.78
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3E,9Z,12Z)-7-chloropentadeca-3,9,12-trien-1-yn-6-ol with MolForge

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Related Compounds

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
(9Z,12E)-pentadeca-3,9,12-trien-1-yne-6,7-diol
CID 135042298
(3Z,6R,7R,9Z,12Z)-pentadeca-3,9,12-trien-1-yne-6,7-diol
CID 162957489
[(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
(Z,6S,7S)-6-chlorooctadec-3-en-9-yn-7-ol
CID 141478978
[(Z,2S,3S)-3-chloro-2-hydroxyoct-5-enyl] 4-methylbenzenesulfonate
CID 141478983
(4Z,7Z,10R,11S,13Z,16Z,19Z)-10,11-dihydroxydocosa-4,7,13,16,19-pentaenoic acid
CID 129364490
pentadeca-3,6,9,12-tetraene
CID 123748490
1-(disulfanyl)henicosa-3,6,9,12,15,18-hexaen-1-ol
CID 123521424
(5S)-5-[(1S,3Z,6Z,9Z,12Z,15Z)-1-hydroxyoctadeca-3,6,9,12,15-pentaenyl]oxolan-2-one
CID 124582079

Frequently Asked Questions

What is the IUPAC name of (3E,9Z,12Z)-7-chloropentadeca-3,9,12-trien-1-yn-6-ol?
The IUPAC name of (3E,9Z,12Z)-7-chloropentadeca-3,9,12-trien-1-yn-6-ol (CID 23427896) is (3E,9Z,12Z)-7-chloropentadeca-3,9,12-trien-1-yn-6-ol.
What is the SMILES notation for (3E,9Z,12Z)-7-chloropentadeca-3,9,12-trien-1-yn-6-ol?
The canonical SMILES for (3E,9Z,12Z)-7-chloropentadeca-3,9,12-trien-1-yn-6-ol is C#C/C=C/CC(O)C(Cl)C/C=C\C/C=C\CC.
What is the InChIKey of (3E,9Z,12Z)-7-chloropentadeca-3,9,12-trien-1-yn-6-ol?
The InChIKey is KGHXRSHHDUOLQI-NJZRPCRESA-N. The full InChI is InChI=1S/C15H21ClO/c1-3-5-7-8-9-11-12-14(16)15(17)13-10-6-4-2/h2,5-7,9-11,14-15,17H,3,8,12-13H2,1H3/b7-5-,10-6+,11-9-.
What are the key properties of (3E,9Z,12Z)-7-chloropentadeca-3,9,12-trien-1-yn-6-ol?
(3E,9Z,12Z)-7-chloropentadeca-3,9,12-trien-1-yn-6-ol has a molecular weight of 252.78 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,9Z,12Z)-7-chloropentadeca-3,9,12-trien-1-yn-6-ol is sourced from PubChem (CID 23427896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).