methyl (E)-3-(2-formylcyclohexen-1-yl)prop-2-enoate

C11H14O3 — CID 101345213

IUPACmethyl (E)-3-(2-formylcyclohexen-1-yl)prop-2-enoate
SMILESCOC(=O)/C=C/C1=C(C=O)CCCC1
InChIInChI=1S/C11H14O3/c1-14-11(13)7-6-9-4-2-3-5-10(9)8-12/h6-8H,2-5H2,1H3/b7-6+
InChIKeyWNUMZLIYBUVIIE-VOTSOKGWSA-N
MW194.23 g/mol
LogP1.79
Rot. Bonds3

About methyl (E)-3-(2-formylcyclohexen-1-yl)prop-2-enoate

methyl (E)-3-(2-formylcyclohexen-1-yl)prop-2-enoate (PubChem CID 101345213) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is methyl (E)-3-(2-formylcyclohexen-1-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(2-formylcyclohexen-1-yl)prop-2-enoate
PubChem CID101345213
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Namemethyl (E)-3-(2-formylcyclohexen-1-yl)prop-2-enoate
SMILESCOC(=O)/C=C/C1=C(C=O)CCCC1
InChIInChI=1S/C11H14O3/c1-14-11(13)7-6-9-4-2-3-5-10(9)8-12/h6-8H,2-5H2,1H3/b7-6+
InChIKeyWNUMZLIYBUVIIE-VOTSOKGWSA-N
XLogP1.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (E)-3-(2-formylcyclohexen-1-yl)prop-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 methyl (E)-3-(2-formylcyclohexen-1-yl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(2-formylcyclohexen-1-yl)prop-2-enoate (CID 101345213) is methyl (E)-3-(2-formylcyclohexen-1-yl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(2-formylcyclohexen-1-yl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(2-formylcyclohexen-1-yl)prop-2-enoate is COC(=O)/C=C/C1=C(C=O)CCCC1.
What is the InChIKey of methyl (E)-3-(2-formylcyclohexen-1-yl)prop-2-enoate?
The InChIKey is WNUMZLIYBUVIIE-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H14O3/c1-14-11(13)7-6-9-4-2-3-5-10(9)8-12/h6-8H,2-5H2,1H3/b7-6+.
What are the key properties of methyl (E)-3-(2-formylcyclohexen-1-yl)prop-2-enoate?
methyl (E)-3-(2-formylcyclohexen-1-yl)prop-2-enoate has a molecular weight of 194.23 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(2-formylcyclohexen-1-yl)prop-2-enoate is sourced from PubChem (CID 101345213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).