3-(2-hydroxyethyl)hept-6-yn-2-one

C9H14O2 — CID 103343922

IUPAC3-(2-hydroxyethyl)hept-6-yn-2-one
SMILESC#CCCC(CCO)C(C)=O
InChIInChI=1S/C9H14O2/c1-3-4-5-9(6-7-10)8(2)11/h1,9-10H,4-7H2,2H3
InChIKeyXWULGXCWPDYWFY-UHFFFAOYSA-N
MW154.21 g/mol
LogP0.99
Rot. Bonds5

About 3-(2-hydroxyethyl)hept-6-yn-2-one

3-(2-hydroxyethyl)hept-6-yn-2-one (PubChem CID 103343922) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 3-(2-hydroxyethyl)hept-6-yn-2-one.

Molecular Properties

Compound Name3-(2-hydroxyethyl)hept-6-yn-2-one
PubChem CID103343922
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name3-(2-hydroxyethyl)hept-6-yn-2-one
SMILESC#CCCC(CCO)C(C)=O
InChIInChI=1S/C9H14O2/c1-3-4-5-9(6-7-10)8(2)11/h1,9-10H,4-7H2,2H3
InChIKeyXWULGXCWPDYWFY-UHFFFAOYSA-N
XLogP0.99
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 50.99
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

6-fluoro-3-(2-hydroxyethyl)hexan-2-one
CID 103343847
3-(2-hydroxyethyl)oct-7-en-2-one
CID 103343971
5,5,5-trifluoro-3-(2-hydroxyethyl)pentan-2-one
CID 103343915
3-(2-hydroxyethyl)-5-(2-methylpropoxy)pentan-2-one
CID 106454401
3-(2-hydroxyethyl)-5-phenylpentan-2-one
CID 103344035
6-ethylsulfanyl-3-(2-hydroxyethyl)hexan-2-one
CID 103343956
(2R)-2,4-dihydroxy-N-prop-2-ynylbutanamide
CID 131230147
acetic acid;hept-6-yn-1-ol
CID 71329694
5-hydroxy-3-(2-hydroxyethyl)-2-methylpent-1-en-1-one
CID 123468742
3-(cyclopentylmethyl)-5-hydroxypentan-2-one
CID 103344013
N-(1-hydroxypentan-3-yl)pent-4-ynamide
CID 107262073
bis(hex-5-yn-2-yl) carbonate
CID 89437544

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyethyl)hept-6-yn-2-one?
The IUPAC name of 3-(2-hydroxyethyl)hept-6-yn-2-one (CID 103343922) is 3-(2-hydroxyethyl)hept-6-yn-2-one.
What is the SMILES notation for 3-(2-hydroxyethyl)hept-6-yn-2-one?
The canonical SMILES for 3-(2-hydroxyethyl)hept-6-yn-2-one is C#CCCC(CCO)C(C)=O.
What is the InChIKey of 3-(2-hydroxyethyl)hept-6-yn-2-one?
The InChIKey is XWULGXCWPDYWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-3-4-5-9(6-7-10)8(2)11/h1,9-10H,4-7H2,2H3.
What are the key properties of 3-(2-hydroxyethyl)hept-6-yn-2-one?
3-(2-hydroxyethyl)hept-6-yn-2-one has a molecular weight of 154.21 g/mol, XLogP of 0.99, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyethyl)hept-6-yn-2-one is sourced from PubChem (CID 103343922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).