(2E)-2-(2,2-dimethoxyethylidene)cyclopentan-1-one

C9H14O3 — CID 154707556

IUPAC(2E)-2-(2,2-dimethoxyethylidene)cyclopentan-1-one
SMILESCOC(/C=C1\CCCC1=O)OC
InChIInChI=1S/C9H14O3/c1-11-9(12-2)6-7-4-3-5-8(7)10/h6,9H,3-5H2,1-2H3/b7-6+
InChIKeyNENDYDYJCMQZJI-VOTSOKGWSA-N
MW170.21 g/mol
LogP1.28
Rot. Bonds3

About (2E)-2-(2,2-dimethoxyethylidene)cyclopentan-1-one

(2E)-2-(2,2-dimethoxyethylidene)cyclopentan-1-one (PubChem CID 154707556) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (2E)-2-(2,2-dimethoxyethylidene)cyclopentan-1-one.

Molecular Properties

Compound Name(2E)-2-(2,2-dimethoxyethylidene)cyclopentan-1-one
PubChem CID154707556
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(2E)-2-(2,2-dimethoxyethylidene)cyclopentan-1-one
SMILESCOC(/C=C1\CCCC1=O)OC
InChIInChI=1S/C9H14O3/c1-11-9(12-2)6-7-4-3-5-8(7)10/h6,9H,3-5H2,1-2H3/b7-6+
InChIKeyNENDYDYJCMQZJI-VOTSOKGWSA-N
XLogP1.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2E)-2-(2,2-dimethoxyethylidene)cyclopentan-1-one 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 (2E)-2-(2,2-dimethoxyethylidene)cyclopentan-1-one?
The IUPAC name of (2E)-2-(2,2-dimethoxyethylidene)cyclopentan-1-one (CID 154707556) is (2E)-2-(2,2-dimethoxyethylidene)cyclopentan-1-one.
What is the SMILES notation for (2E)-2-(2,2-dimethoxyethylidene)cyclopentan-1-one?
The canonical SMILES for (2E)-2-(2,2-dimethoxyethylidene)cyclopentan-1-one is COC(/C=C1\CCCC1=O)OC.
What is the InChIKey of (2E)-2-(2,2-dimethoxyethylidene)cyclopentan-1-one?
The InChIKey is NENDYDYJCMQZJI-VOTSOKGWSA-N. The full InChI is InChI=1S/C9H14O3/c1-11-9(12-2)6-7-4-3-5-8(7)10/h6,9H,3-5H2,1-2H3/b7-6+.
What are the key properties of (2E)-2-(2,2-dimethoxyethylidene)cyclopentan-1-one?
(2E)-2-(2,2-dimethoxyethylidene)cyclopentan-1-one has a molecular weight of 170.21 g/mol, XLogP of 1.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(2,2-dimethoxyethylidene)cyclopentan-1-one is sourced from PubChem (CID 154707556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).