oct-1-en-6-yn-3-ol

C8H12O — CID 22756287

IUPACoct-1-en-6-yn-3-ol
SMILESC=CC(O)CCC#CC
InChIInChI=1S/C8H12O/c1-3-5-6-7-8(9)4-2/h4,8-9H,2,6-7H2,1H3
InChIKeyMCFXHUWXEFRFBG-UHFFFAOYSA-N
MW124.18 g/mol
LogP1.34
Rot. Bonds3

About oct-1-en-6-yn-3-ol

oct-1-en-6-yn-3-ol (PubChem CID 22756287) has the molecular formula C8H12O and a molecular weight of 124.18 g/mol. Its IUPAC name is oct-1-en-6-yn-3-ol.

Molecular Properties

Compound Nameoct-1-en-6-yn-3-ol
PubChem CID22756287
Molecular FormulaC8H12O
Molecular Weight124.18 g/mol
Exact Mass124.09
IUPAC Nameoct-1-en-6-yn-3-ol
SMILESC=CC(O)CCC#CC
InChIInChI=1S/C8H12O/c1-3-5-6-7-8(9)4-2/h4,8-9H,2,6-7H2,1H3
InChIKeyMCFXHUWXEFRFBG-UHFFFAOYSA-N
XLogP1.34
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.18
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze oct-1-en-6-yn-3-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

propanoic acid;7-trimethylsilylhept-1-en-6-yn-3-ol
CID 71409352
3-methyloct-6-yn-2-ol
CID 104810026
dodeca-6,11-diene-2,3,10-triol
CID 154299102
acetic acid;octa-1,6-dien-3-ol
CID 161210848
deca-1,6-dien-3-ol
CID 56622854
(3S,4R)-4-methyloct-1-en-6-yn-3-ol
CID 91492404
1,1-diethoxyhept-5-yn-2-ol
CID 104804060
undec-1-en-3-ol
CID 3015762
(3R)-dec-1-en-3-ol
CID 12619485
undec-10-ene-2,9-diol
CID 174994390
heptadec-1-en-3-ol
CID 11858939
1-cycloheptylhept-5-yn-2-ol
CID 115833770

Frequently Asked Questions

What is the IUPAC name of oct-1-en-6-yn-3-ol?
The IUPAC name of oct-1-en-6-yn-3-ol (CID 22756287) is oct-1-en-6-yn-3-ol.
What is the SMILES notation for oct-1-en-6-yn-3-ol?
The canonical SMILES for oct-1-en-6-yn-3-ol is C=CC(O)CCC#CC.
What is the InChIKey of oct-1-en-6-yn-3-ol?
The InChIKey is MCFXHUWXEFRFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O/c1-3-5-6-7-8(9)4-2/h4,8-9H,2,6-7H2,1H3.
What are the key properties of oct-1-en-6-yn-3-ol?
oct-1-en-6-yn-3-ol has a molecular weight of 124.18 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for oct-1-en-6-yn-3-ol is sourced from PubChem (CID 22756287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).