7-oxooxepane-4-carboxylic acid

C7H10O4 — CID 45084906

IUPAC7-oxooxepane-4-carboxylic acid
SMILESO=C1CCC(C(=O)O)CCO1
InChIInChI=1S/C7H10O4/c8-6-2-1-5(7(9)10)3-4-11-6/h5H,1-4H2,(H,9,10)
InChIKeyVLHJHLUMDKXSPU-UHFFFAOYSA-N
MW158.15 g/mol
LogP0.41
Rot. Bonds1

About 7-oxooxepane-4-carboxylic acid

7-oxooxepane-4-carboxylic acid (PubChem CID 45084906) has the molecular formula C7H10O4 and a molecular weight of 158.15 g/mol. Its IUPAC name is 7-oxooxepane-4-carboxylic acid.

Molecular Properties

Compound Name7-oxooxepane-4-carboxylic acid
PubChem CID45084906
Molecular FormulaC7H10O4
Molecular Weight158.15 g/mol
Exact Mass158.06
IUPAC Name7-oxooxepane-4-carboxylic acid
SMILESO=C1CCC(C(=O)O)CCO1
InChIInChI=1S/C7H10O4/c8-6-2-1-5(7(9)10)3-4-11-6/h5H,1-4H2,(H,9,10)
InChIKeyVLHJHLUMDKXSPU-UHFFFAOYSA-N
XLogP0.41
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.15
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-oxooxepane-4-carboxylic acid?
The IUPAC name of 7-oxooxepane-4-carboxylic acid (CID 45084906) is 7-oxooxepane-4-carboxylic acid.
What is the SMILES notation for 7-oxooxepane-4-carboxylic acid?
The canonical SMILES for 7-oxooxepane-4-carboxylic acid is O=C1CCC(C(=O)O)CCO1.
What is the InChIKey of 7-oxooxepane-4-carboxylic acid?
The InChIKey is VLHJHLUMDKXSPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O4/c8-6-2-1-5(7(9)10)3-4-11-6/h5H,1-4H2,(H,9,10).
What are the key properties of 7-oxooxepane-4-carboxylic acid?
7-oxooxepane-4-carboxylic acid has a molecular weight of 158.15 g/mol, XLogP of 0.41, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxooxepane-4-carboxylic acid is sourced from PubChem (CID 45084906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).