oxepan-2-one;3-oxobutanoic acid

C10H16O5 — CID 175402969

IUPACoxepan-2-one;3-oxobutanoic acid
SMILESCC(=O)CC(=O)O.O=C1CCCCCO1
InChIInChI=1S/C6H10O2.C4H6O3/c7-6-4-2-1-3-5-8-6;1-3(5)2-4(6)7/h1-5H2;2H2,1H3,(H,6,7)
InChIKeyAAJKWMMLEGZUHO-UHFFFAOYSA-N
MW216.23 g/mol
LogP1.15
Rot. Bonds2

About oxepan-2-one;3-oxobutanoic acid

oxepan-2-one;3-oxobutanoic acid (PubChem CID 175402969) has the molecular formula C10H16O5 and a molecular weight of 216.23 g/mol. Its IUPAC name is oxepan-2-one;3-oxobutanoic acid.

Molecular Properties

Compound Nameoxepan-2-one;3-oxobutanoic acid
PubChem CID175402969
Molecular FormulaC10H16O5
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Nameoxepan-2-one;3-oxobutanoic acid
SMILESCC(=O)CC(=O)O.O=C1CCCCCO1
InChIInChI=1S/C6H10O2.C4H6O3/c7-6-4-2-1-3-5-8-6;1-3(5)2-4(6)7/h1-5H2;2H2,1H3,(H,6,7)
InChIKeyAAJKWMMLEGZUHO-UHFFFAOYSA-N
XLogP1.15
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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CID 70165852
2-hydroxyacetic acid;oxepan-2-one
CID 118290388
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CID 70450916
1,11-dioxacycloicosane-2,12-dione
CID 15642894
1,8-dioxacyclopentadecane-2,7-dione
CID 172688052
(2R)-2-hydroxypropanoic acid;oxepan-2-one
CID 161386618
1,6-dioxacyclopentadecane-7,15-dione;1,6-dioxecane-2,5-dione
CID 175398471
cyclohexanone;methane;oxepan-2-one;propanal;propanoic acid
CID 167696840
oxepan-2-one;bis(pent-4-enoic acid)
CID 69026339
oxepan-2-one;propane-1,3-diol
CID 172823666
ethane-1,2-diol;ethene;oxepan-2-one
CID 68538083
1,7-dioxacycloheptadecane-2,6-dione;ethane-1,2-diol
CID 67349555

Frequently Asked Questions

What is the IUPAC name of oxepan-2-one;3-oxobutanoic acid?
The IUPAC name of oxepan-2-one;3-oxobutanoic acid (CID 175402969) is oxepan-2-one;3-oxobutanoic acid.
What is the SMILES notation for oxepan-2-one;3-oxobutanoic acid?
The canonical SMILES for oxepan-2-one;3-oxobutanoic acid is CC(=O)CC(=O)O.O=C1CCCCCO1.
What is the InChIKey of oxepan-2-one;3-oxobutanoic acid?
The InChIKey is AAJKWMMLEGZUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2.C4H6O3/c7-6-4-2-1-3-5-8-6;1-3(5)2-4(6)7/h1-5H2;2H2,1H3,(H,6,7).
What are the key properties of oxepan-2-one;3-oxobutanoic acid?
oxepan-2-one;3-oxobutanoic acid has a molecular weight of 216.23 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxepan-2-one;3-oxobutanoic acid is sourced from PubChem (CID 175402969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).