5-(2-hydroxyethyl)oxepan-2-one

C8H14O3 — CID 59702700

IUPAC5-(2-hydroxyethyl)oxepan-2-one
SMILESO=C1CCC(CCO)CCO1
InChIInChI=1S/C8H14O3/c9-5-3-7-1-2-8(10)11-6-4-7/h7,9H,1-6H2
InChIKeyQSELGGAUXDBFFM-UHFFFAOYSA-N
MW158.20 g/mol
LogP0.71
Rot. Bonds2

About 5-(2-hydroxyethyl)oxepan-2-one

5-(2-hydroxyethyl)oxepan-2-one (PubChem CID 59702700) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is 5-(2-hydroxyethyl)oxepan-2-one.

Molecular Properties

Compound Name5-(2-hydroxyethyl)oxepan-2-one
PubChem CID59702700
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name5-(2-hydroxyethyl)oxepan-2-one
SMILESO=C1CCC(CCO)CCO1
InChIInChI=1S/C8H14O3/c9-5-3-7-1-2-8(10)11-6-4-7/h7,9H,1-6H2
InChIKeyQSELGGAUXDBFFM-UHFFFAOYSA-N
XLogP0.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Oxepane-4-carboxylic acid
CID 65081580
3-(Oxolan-3-yl)propanoic acid
CID 284090
Ethyl 6-hydroxy-4-methylhexanoate
CID 155978277
2-Ethylhexyl 6-hydroxyhexanoate
CID 14401738
7-Oxooxepane-4-carboxylic acid
CID 45084906
2-Fluoro-2-(oxepan-4-yl)acetic acid
CID 81358280
2-[(4R,5R)-5-fluorooxepan-4-yl]acetic acid
CID 105531278
2-[(4S,5R)-5-fluorooxepan-4-yl]acetic acid
CID 105531506
Butyl 6-hydroxy-4-methylhexanoate
CID 121221640
cis-ethyl (1R,2S)-2-(2-hydroxyethyl)cyclopropane-1-carboxylate
CID 13005717
Methyl 2-ethyl-5-hydroxyvalerate
CID 14380639
2-Ethylhexyl 5-hydroxypentanoate
CID 14401737

Frequently Asked Questions

What is the IUPAC name of 5-(2-hydroxyethyl)oxepan-2-one?
The IUPAC name of 5-(2-hydroxyethyl)oxepan-2-one (CID 59702700) is 5-(2-hydroxyethyl)oxepan-2-one.
What is the SMILES notation for 5-(2-hydroxyethyl)oxepan-2-one?
The canonical SMILES for 5-(2-hydroxyethyl)oxepan-2-one is O=C1CCC(CCO)CCO1.
What is the InChIKey of 5-(2-hydroxyethyl)oxepan-2-one?
The InChIKey is QSELGGAUXDBFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c9-5-3-7-1-2-8(10)11-6-4-7/h7,9H,1-6H2.
What are the key properties of 5-(2-hydroxyethyl)oxepan-2-one?
5-(2-hydroxyethyl)oxepan-2-one has a molecular weight of 158.20 g/mol, XLogP of 0.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-hydroxyethyl)oxepan-2-one is sourced from PubChem (CID 59702700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).