5-hydroxyoct-1-yn-4-one

C8H12O2 — CID 103453851

IUPAC5-hydroxyoct-1-yn-4-one
SMILESC#CCC(=O)C(O)CCC
InChIInChI=1S/C8H12O2/c1-3-5-7(9)8(10)6-4-2/h1,8,10H,4-6H2,2H3
InChIKeySMBCFQDPSGIBRF-UHFFFAOYSA-N
MW140.18 g/mol
LogP0.74
Rot. Bonds4

About 5-hydroxyoct-1-yn-4-one

5-hydroxyoct-1-yn-4-one (PubChem CID 103453851) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is 5-hydroxyoct-1-yn-4-one.

Molecular Properties

Compound Name5-hydroxyoct-1-yn-4-one
PubChem CID103453851
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name5-hydroxyoct-1-yn-4-one
SMILESC#CCC(=O)C(O)CCC
InChIInChI=1S/C8H12O2/c1-3-5-7(9)8(10)6-4-2/h1,8,10H,4-6H2,2H3
InChIKeySMBCFQDPSGIBRF-UHFFFAOYSA-N
XLogP0.74
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxyhexan-2-one
CID 15525237
5-hydroxy-6,6-dimethylhept-1-yn-4-one
CID 103456164
(2S)-2-hydroxypentanethioic S-acid
CID 87513804
3-hydroxy-2-oxohexanoic acid
CID 15110558
azane;2-hydroxypentanethioic S-acid
CID 173047921
tert-butyl (2R)-2-hydroxypentanoate
CID 90988150
(3R)-hex-1-yn-3-ol
CID 6999992
(2R)-1,2,5-trihydroxyoctane-3,4-dione
CID 123622046
methyl 2-hydroxypentanoate
CID 543619
4-hydroxy-2,2-dimethylheptan-3-one
CID 103453766
5-hydroxy-1-methylsulfonyloctan-4-one
CID 103453733
butane-1,1-diol;oxotin
CID 175410549

Frequently Asked Questions

What is the IUPAC name of 5-hydroxyoct-1-yn-4-one?
The IUPAC name of 5-hydroxyoct-1-yn-4-one (CID 103453851) is 5-hydroxyoct-1-yn-4-one.
What is the SMILES notation for 5-hydroxyoct-1-yn-4-one?
The canonical SMILES for 5-hydroxyoct-1-yn-4-one is C#CCC(=O)C(O)CCC.
What is the InChIKey of 5-hydroxyoct-1-yn-4-one?
The InChIKey is SMBCFQDPSGIBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2/c1-3-5-7(9)8(10)6-4-2/h1,8,10H,4-6H2,2H3.
What are the key properties of 5-hydroxyoct-1-yn-4-one?
5-hydroxyoct-1-yn-4-one has a molecular weight of 140.18 g/mol, XLogP of 0.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxyoct-1-yn-4-one is sourced from PubChem (CID 103453851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).