butanedioic acid;oxepan-2-one

C10H16O6 — CID 70165852

IUPACbutanedioic acid;oxepan-2-one
SMILESO=C(O)CCC(=O)O.O=C1CCCCCO1
InChIInChI=1S/C6H10O2.C4H6O4/c7-6-4-2-1-3-5-8-6;5-3(6)1-2-4(7)8/h1-5H2;1-2H2,(H,5,6)(H,7,8)
InChIKeyWGPUGWUVSYOBIQ-UHFFFAOYSA-N
MW232.23 g/mol
LogP1.04
Rot. Bonds3

About butanedioic acid;oxepan-2-one

butanedioic acid;oxepan-2-one (PubChem CID 70165852) has the molecular formula C10H16O6 and a molecular weight of 232.23 g/mol. Its IUPAC name is butanedioic acid;oxepan-2-one.

Molecular Properties

Compound Namebutanedioic acid;oxepan-2-one
PubChem CID70165852
Molecular FormulaC10H16O6
Molecular Weight232.23 g/mol
Exact Mass232.09
IUPAC Namebutanedioic acid;oxepan-2-one
SMILESO=C(O)CCC(=O)O.O=C1CCCCCO1
InChIInChI=1S/C6H10O2.C4H6O4/c7-6-4-2-1-3-5-8-6;5-3(6)1-2-4(7)8/h1-5H2;1-2H2,(H,5,6)(H,7,8)
InChIKeyWGPUGWUVSYOBIQ-UHFFFAOYSA-N
XLogP1.04
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of butanedioic acid;oxepan-2-one?
The IUPAC name of butanedioic acid;oxepan-2-one (CID 70165852) is butanedioic acid;oxepan-2-one.
What is the SMILES notation for butanedioic acid;oxepan-2-one?
The canonical SMILES for butanedioic acid;oxepan-2-one is O=C(O)CCC(=O)O.O=C1CCCCCO1.
What is the InChIKey of butanedioic acid;oxepan-2-one?
The InChIKey is WGPUGWUVSYOBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2.C4H6O4/c7-6-4-2-1-3-5-8-6;5-3(6)1-2-4(7)8/h1-5H2;1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioic acid;oxepan-2-one?
butanedioic acid;oxepan-2-one has a molecular weight of 232.23 g/mol, XLogP of 1.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;oxepan-2-one is sourced from PubChem (CID 70165852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).