2-ethoxy-5-methylidene-4-phenylcyclopent-2-en-1-one

C14H14O2 — CID 11321848

IUPAC2-ethoxy-5-methylidene-4-phenylcyclopent-2-en-1-one
SMILESC=C1C(=O)C(OCC)=CC1c1ccccc1
InChIInChI=1S/C14H14O2/c1-3-16-13-9-12(10(2)14(13)15)11-7-5-4-6-8-11/h4-9,12H,2-3H2,1H3
InChIKeyNGHOQISXAURCLC-UHFFFAOYSA-N
MW214.26 g/mol
LogP2.83
Rot. Bonds3

About 2-ethoxy-5-methylidene-4-phenylcyclopent-2-en-1-one

2-ethoxy-5-methylidene-4-phenylcyclopent-2-en-1-one (PubChem CID 11321848) has the molecular formula C14H14O2 and a molecular weight of 214.26 g/mol. Its IUPAC name is 2-ethoxy-5-methylidene-4-phenylcyclopent-2-en-1-one.

Molecular Properties

Compound Name2-ethoxy-5-methylidene-4-phenylcyclopent-2-en-1-one
PubChem CID11321848
Molecular FormulaC14H14O2
Molecular Weight214.26 g/mol
Exact Mass214.10
IUPAC Name2-ethoxy-5-methylidene-4-phenylcyclopent-2-en-1-one
SMILESC=C1C(=O)C(OCC)=CC1c1ccccc1
InChIInChI=1S/C14H14O2/c1-3-16-13-9-12(10(2)14(13)15)11-7-5-4-6-8-11/h4-9,12H,2-3H2,1H3
InChIKeyNGHOQISXAURCLC-UHFFFAOYSA-N
XLogP2.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-ethoxy-5-methylidene-4-phenylcyclopent-2-en-1-one?
The IUPAC name of 2-ethoxy-5-methylidene-4-phenylcyclopent-2-en-1-one (CID 11321848) is 2-ethoxy-5-methylidene-4-phenylcyclopent-2-en-1-one.
What is the SMILES notation for 2-ethoxy-5-methylidene-4-phenylcyclopent-2-en-1-one?
The canonical SMILES for 2-ethoxy-5-methylidene-4-phenylcyclopent-2-en-1-one is C=C1C(=O)C(OCC)=CC1c1ccccc1.
What is the InChIKey of 2-ethoxy-5-methylidene-4-phenylcyclopent-2-en-1-one?
The InChIKey is NGHOQISXAURCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O2/c1-3-16-13-9-12(10(2)14(13)15)11-7-5-4-6-8-11/h4-9,12H,2-3H2,1H3.
What are the key properties of 2-ethoxy-5-methylidene-4-phenylcyclopent-2-en-1-one?
2-ethoxy-5-methylidene-4-phenylcyclopent-2-en-1-one has a molecular weight of 214.26 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-5-methylidene-4-phenylcyclopent-2-en-1-one is sourced from PubChem (CID 11321848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).