3-(2,3-dimethoxyphenyl)-2-methylidenecyclopentan-1-one

C14H16O3 — CID 139508683

IUPAC3-(2,3-dimethoxyphenyl)-2-methylidenecyclopentan-1-one
SMILESC=C1C(=O)CCC1c1cccc(OC)c1OC
InChIInChI=1S/C14H16O3/c1-9-10(7-8-12(9)15)11-5-4-6-13(16-2)14(11)17-3/h4-6,10H,1,7-8H2,2-3H3
InChIKeySAJFVOGQVUPBEM-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.71
Rot. Bonds3

About 3-(2,3-dimethoxyphenyl)-2-methylidenecyclopentan-1-one

3-(2,3-dimethoxyphenyl)-2-methylidenecyclopentan-1-one (PubChem CID 139508683) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is 3-(2,3-dimethoxyphenyl)-2-methylidenecyclopentan-1-one.

Molecular Properties

Compound Name3-(2,3-dimethoxyphenyl)-2-methylidenecyclopentan-1-one
PubChem CID139508683
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name3-(2,3-dimethoxyphenyl)-2-methylidenecyclopentan-1-one
SMILESC=C1C(=O)CCC1c1cccc(OC)c1OC
InChIInChI=1S/C14H16O3/c1-9-10(7-8-12(9)15)11-5-4-6-13(16-2)14(11)17-3/h4-6,10H,1,7-8H2,2-3H3
InChIKeySAJFVOGQVUPBEM-UHFFFAOYSA-N
XLogP2.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 15781
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CID 14328
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CID 75018
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CID 69896
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CID 10946837
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CID 26422
CID 26422
CID 5346378
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CID 91721121
CID 91721121
CID 223042
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CID 5781779
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CID 85807832
CID 85807832
CID 2810159
CID 2810159

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethoxyphenyl)-2-methylidenecyclopentan-1-one?
The IUPAC name of 3-(2,3-dimethoxyphenyl)-2-methylidenecyclopentan-1-one (CID 139508683) is 3-(2,3-dimethoxyphenyl)-2-methylidenecyclopentan-1-one.
What is the SMILES notation for 3-(2,3-dimethoxyphenyl)-2-methylidenecyclopentan-1-one?
The canonical SMILES for 3-(2,3-dimethoxyphenyl)-2-methylidenecyclopentan-1-one is C=C1C(=O)CCC1c1cccc(OC)c1OC.
What is the InChIKey of 3-(2,3-dimethoxyphenyl)-2-methylidenecyclopentan-1-one?
The InChIKey is SAJFVOGQVUPBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c1-9-10(7-8-12(9)15)11-5-4-6-13(16-2)14(11)17-3/h4-6,10H,1,7-8H2,2-3H3.
What are the key properties of 3-(2,3-dimethoxyphenyl)-2-methylidenecyclopentan-1-one?
3-(2,3-dimethoxyphenyl)-2-methylidenecyclopentan-1-one has a molecular weight of 232.28 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethoxyphenyl)-2-methylidenecyclopentan-1-one is sourced from PubChem (CID 139508683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).