oxepane-4-carboxylic acid

C7H12O3 — CID 65081580

IUPACoxepane-4-carboxylic acid
SMILESO=C(O)C1CCCOCC1
InChIInChI=1S/C7H12O3/c8-7(9)6-2-1-4-10-5-3-6/h6H,1-5H2,(H,8,9)
InChIKeyLUTVJDHKNWWRKO-UHFFFAOYSA-N
MW144.17 g/mol
LogP0.89
Rot. Bonds1

About oxepane-4-carboxylic acid

oxepane-4-carboxylic acid (PubChem CID 65081580) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is oxepane-4-carboxylic acid.

Molecular Properties

Compound Nameoxepane-4-carboxylic acid
PubChem CID65081580
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Nameoxepane-4-carboxylic acid
SMILESO=C(O)C1CCCOCC1
InChIInChI=1S/C7H12O3/c8-7(9)6-2-1-4-10-5-3-6/h6H,1-5H2,(H,8,9)
InChIKeyLUTVJDHKNWWRKO-UHFFFAOYSA-N
XLogP0.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(Oxolan-3-yl)propanoic acid
CID 284090
rac-(1R,6S)-3-oxabicyclo[4.1.0]heptane-6-carboxylic acid
CID 132398732
3-Oxabicyclo(4.1.0)heptane-6-carboxylic acid
CID 137949414
2-(Oxolan-3-yl)butanoic acid
CID 79426077
7-Oxooxepane-4-carboxylic acid
CID 45084906
4-(Hydroxyethyl)-epsilon-caprolactone
CID 59702700
2-Fluoro-2-(oxepan-4-yl)acetic acid
CID 81358280
5-Fluorooxepane-4-carboxylic acid
CID 84764461
5,5-Difluorooxepane-4-carboxylic acid
CID 84768078
Methyl 5-fluorooxepane-4-carboxylate
CID 105530239
cis-5-Fluorooxepane-4-carboxylic acid
CID 105531276
methyl (4R,5R)-5-fluorooxepane-4-carboxylate
CID 105531277

Frequently Asked Questions

What is the IUPAC name of oxepane-4-carboxylic acid?
The IUPAC name of oxepane-4-carboxylic acid (CID 65081580) is oxepane-4-carboxylic acid.
What is the SMILES notation for oxepane-4-carboxylic acid?
The canonical SMILES for oxepane-4-carboxylic acid is O=C(O)C1CCCOCC1.
What is the InChIKey of oxepane-4-carboxylic acid?
The InChIKey is LUTVJDHKNWWRKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3/c8-7(9)6-2-1-4-10-5-3-6/h6H,1-5H2,(H,8,9).
What are the key properties of oxepane-4-carboxylic acid?
oxepane-4-carboxylic acid has a molecular weight of 144.17 g/mol, XLogP of 0.89, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for oxepane-4-carboxylic acid is sourced from PubChem (CID 65081580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).