(7-oxocyclohepten-1-yl)methyl (E)-but-2-enoate

C12H16O3 — CID 10889113

IUPAC(7-oxocyclohepten-1-yl)methyl (E)-but-2-enoate
SMILESC/C=C/C(=O)OCC1=CCCCCC1=O
InChIInChI=1S/C12H16O3/c1-2-6-12(14)15-9-10-7-4-3-5-8-11(10)13/h2,6-7H,3-5,8-9H2,1H3/b6-2+
InChIKeyPYEHDUDSFJPPBY-QHHAFSJGSA-N
MW208.26 g/mol
LogP2.18
Rot. Bonds3

About (7-oxocyclohepten-1-yl)methyl (E)-but-2-enoate

(7-oxocyclohepten-1-yl)methyl (E)-but-2-enoate (PubChem CID 10889113) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is (7-oxocyclohepten-1-yl)methyl (E)-but-2-enoate.

Molecular Properties

Compound Name(7-oxocyclohepten-1-yl)methyl (E)-but-2-enoate
PubChem CID10889113
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name(7-oxocyclohepten-1-yl)methyl (E)-but-2-enoate
SMILESC/C=C/C(=O)OCC1=CCCCCC1=O
InChIInChI=1S/C12H16O3/c1-2-6-12(14)15-9-10-7-4-3-5-8-11(10)13/h2,6-7H,3-5,8-9H2,1H3/b6-2+
InChIKeyPYEHDUDSFJPPBY-QHHAFSJGSA-N
XLogP2.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (7-oxocyclohepten-1-yl)methyl (E)-but-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (7-oxocyclohepten-1-yl)methyl (E)-but-2-enoate?
The IUPAC name of (7-oxocyclohepten-1-yl)methyl (E)-but-2-enoate (CID 10889113) is (7-oxocyclohepten-1-yl)methyl (E)-but-2-enoate.
What is the SMILES notation for (7-oxocyclohepten-1-yl)methyl (E)-but-2-enoate?
The canonical SMILES for (7-oxocyclohepten-1-yl)methyl (E)-but-2-enoate is C/C=C/C(=O)OCC1=CCCCCC1=O.
What is the InChIKey of (7-oxocyclohepten-1-yl)methyl (E)-but-2-enoate?
The InChIKey is PYEHDUDSFJPPBY-QHHAFSJGSA-N. The full InChI is InChI=1S/C12H16O3/c1-2-6-12(14)15-9-10-7-4-3-5-8-11(10)13/h2,6-7H,3-5,8-9H2,1H3/b6-2+.
What are the key properties of (7-oxocyclohepten-1-yl)methyl (E)-but-2-enoate?
(7-oxocyclohepten-1-yl)methyl (E)-but-2-enoate has a molecular weight of 208.26 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-oxocyclohepten-1-yl)methyl (E)-but-2-enoate is sourced from PubChem (CID 10889113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).