2-methyl-3-(2-oxooxepan-3-yl)but-2-enoic acid

C11H16O4 — CID 67046439

IUPAC2-methyl-3-(2-oxooxepan-3-yl)but-2-enoic acid
SMILESCC(C(=O)O)=C(C)C1CCCCOC1=O
InChIInChI=1S/C11H16O4/c1-7(8(2)10(12)13)9-5-3-4-6-15-11(9)14/h9H,3-6H2,1-2H3,(H,12,13)
InChIKeyBKWPPKQMRJCNST-UHFFFAOYSA-N
MW212.24 g/mol
LogP1.75
Rot. Bonds2

About 2-methyl-3-(2-oxooxepan-3-yl)but-2-enoic acid

2-methyl-3-(2-oxooxepan-3-yl)but-2-enoic acid (PubChem CID 67046439) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is 2-methyl-3-(2-oxooxepan-3-yl)but-2-enoic acid.

Molecular Properties

Compound Name2-methyl-3-(2-oxooxepan-3-yl)but-2-enoic acid
PubChem CID67046439
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name2-methyl-3-(2-oxooxepan-3-yl)but-2-enoic acid
SMILESCC(C(=O)O)=C(C)C1CCCCOC1=O
InChIInChI=1S/C11H16O4/c1-7(8(2)10(12)13)9-5-3-4-6-15-11(9)14/h9H,3-6H2,1-2H3,(H,12,13)
InChIKeyBKWPPKQMRJCNST-UHFFFAOYSA-N
XLogP1.75
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(2-oxooxepan-3-yl)but-2-enoic acid?
The IUPAC name of 2-methyl-3-(2-oxooxepan-3-yl)but-2-enoic acid (CID 67046439) is 2-methyl-3-(2-oxooxepan-3-yl)but-2-enoic acid.
What is the SMILES notation for 2-methyl-3-(2-oxooxepan-3-yl)but-2-enoic acid?
The canonical SMILES for 2-methyl-3-(2-oxooxepan-3-yl)but-2-enoic acid is CC(C(=O)O)=C(C)C1CCCCOC1=O.
What is the InChIKey of 2-methyl-3-(2-oxooxepan-3-yl)but-2-enoic acid?
The InChIKey is BKWPPKQMRJCNST-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-7(8(2)10(12)13)9-5-3-4-6-15-11(9)14/h9H,3-6H2,1-2H3,(H,12,13).
What are the key properties of 2-methyl-3-(2-oxooxepan-3-yl)but-2-enoic acid?
2-methyl-3-(2-oxooxepan-3-yl)but-2-enoic acid has a molecular weight of 212.24 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(2-oxooxepan-3-yl)but-2-enoic acid is sourced from PubChem (CID 67046439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).