(Z,6S,7S)-6-chlorooctadec-3-en-9-yn-7-ol

C18H31ClO — CID 141478978

IUPAC(Z,6S,7S)-6-chlorooctadec-3-en-9-yn-7-ol
SMILESCC/C=C\C[C@H](Cl)[C@@H](O)CC#CCCCCCCCC
InChIInChI=1S/C18H31ClO/c1-3-5-7-8-9-10-11-12-14-16-18(20)17(19)15-13-6-4-2/h6,13,17-18,20H,3-5,7-11,15-16H2,1-2H3/b13-6-/t17-,18-/m0/s1
InChIKeyYHYCIKWGCOCIJM-RMSKAEBXSA-N
MW298.90 g/mol
LogP5.46
Rot. Bonds11

About (Z,6S,7S)-6-chlorooctadec-3-en-9-yn-7-ol

(Z,6S,7S)-6-chlorooctadec-3-en-9-yn-7-ol (PubChem CID 141478978) has the molecular formula C18H31ClO and a molecular weight of 298.90 g/mol. Its IUPAC name is (Z,6S,7S)-6-chlorooctadec-3-en-9-yn-7-ol.

Molecular Properties

Compound Name(Z,6S,7S)-6-chlorooctadec-3-en-9-yn-7-ol
PubChem CID141478978
Molecular FormulaC18H31ClO
Molecular Weight298.90 g/mol
Exact Mass298.21
IUPAC Name(Z,6S,7S)-6-chlorooctadec-3-en-9-yn-7-ol
SMILESCC/C=C\C[C@H](Cl)[C@@H](O)CC#CCCCCCCCC
InChIInChI=1S/C18H31ClO/c1-3-5-7-8-9-10-11-12-14-16-18(20)17(19)15-13-6-4-2/h6,13,17-18,20H,3-5,7-11,15-16H2,1-2H3/b13-6-/t17-,18-/m0/s1
InChIKeyYHYCIKWGCOCIJM-RMSKAEBXSA-N
XLogP5.46
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.90
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (Z,6S,7S)-6-chlorooctadec-3-en-9-yn-7-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

henicos-8-yne
CID 22224321
(4R,5S)-4-chlorononadeca-6,9-diyn-5-ol
CID 23729524
(Z)-heptadec-3-en-5-yne
CID 5367448
6-chloropentadeca-3,9,12-trien-1-yn-7-ol
CID 162938534
(3E,9Z,12Z)-7-chloropentadeca-3,9,12-trien-1-yn-6-ol
CID 23427896
(3Z,6R,7R,9Z,12Z)-7-chloropentadeca-3,9,12-trien-1-yn-6-ol
CID 139585524
nonacos-4-yne
CID 22223961
pentacos-4-yne
CID 22223888
2-aminodec-4-yn-1-ol
CID 170893246
tetradec-5-yn-1-ol
CID 15730841
heptadec-8-yn-1-ol
CID 10491053
carbonic acid;tetradec-7-yne
CID 90353944

Frequently Asked Questions

What is the IUPAC name of (Z,6S,7S)-6-chlorooctadec-3-en-9-yn-7-ol?
The IUPAC name of (Z,6S,7S)-6-chlorooctadec-3-en-9-yn-7-ol (CID 141478978) is (Z,6S,7S)-6-chlorooctadec-3-en-9-yn-7-ol.
What is the SMILES notation for (Z,6S,7S)-6-chlorooctadec-3-en-9-yn-7-ol?
The canonical SMILES for (Z,6S,7S)-6-chlorooctadec-3-en-9-yn-7-ol is CC/C=C\C[C@H](Cl)[C@@H](O)CC#CCCCCCCCC.
What is the InChIKey of (Z,6S,7S)-6-chlorooctadec-3-en-9-yn-7-ol?
The InChIKey is YHYCIKWGCOCIJM-RMSKAEBXSA-N. The full InChI is InChI=1S/C18H31ClO/c1-3-5-7-8-9-10-11-12-14-16-18(20)17(19)15-13-6-4-2/h6,13,17-18,20H,3-5,7-11,15-16H2,1-2H3/b13-6-/t17-,18-/m0/s1.
What are the key properties of (Z,6S,7S)-6-chlorooctadec-3-en-9-yn-7-ol?
(Z,6S,7S)-6-chlorooctadec-3-en-9-yn-7-ol has a molecular weight of 298.90 g/mol, XLogP of 5.46, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,6S,7S)-6-chlorooctadec-3-en-9-yn-7-ol is sourced from PubChem (CID 141478978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).