3-(2-benzyl-4-oxocyclopentyl)-2-methylbut-2-enal

C17H20O2 — CID 139608734

IUPAC3-(2-benzyl-4-oxocyclopentyl)-2-methylbut-2-enal
SMILESCC(C=O)=C(C)C1CC(=O)CC1Cc1ccccc1
InChIInChI=1S/C17H20O2/c1-12(11-18)13(2)17-10-16(19)9-15(17)8-14-6-4-3-5-7-14/h3-7,11,15,17H,8-10H2,1-2H3
InChIKeyVZMRICXDXQGASA-UHFFFAOYSA-N
MW256.35 g/mol
LogP3.36
Rot. Bonds4

About 3-(2-benzyl-4-oxocyclopentyl)-2-methylbut-2-enal

3-(2-benzyl-4-oxocyclopentyl)-2-methylbut-2-enal (PubChem CID 139608734) has the molecular formula C17H20O2 and a molecular weight of 256.35 g/mol. Its IUPAC name is 3-(2-benzyl-4-oxocyclopentyl)-2-methylbut-2-enal.

Molecular Properties

Compound Name3-(2-benzyl-4-oxocyclopentyl)-2-methylbut-2-enal
PubChem CID139608734
Molecular FormulaC17H20O2
Molecular Weight256.35 g/mol
Exact Mass256.15
IUPAC Name3-(2-benzyl-4-oxocyclopentyl)-2-methylbut-2-enal
SMILESCC(C=O)=C(C)C1CC(=O)CC1Cc1ccccc1
InChIInChI=1S/C17H20O2/c1-12(11-18)13(2)17-10-16(19)9-15(17)8-14-6-4-3-5-7-14/h3-7,11,15,17H,8-10H2,1-2H3
InChIKeyVZMRICXDXQGASA-UHFFFAOYSA-N
XLogP3.36
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

trans-(1S,2R)-4-oxo-2-(3-phenylpropyl)cyclopentane-1-carboxylic acid
CID 22819708
5-benzyl-2,2-dimethyloxane-4-carbaldehyde
CID 13416051
cis-(1R,2S)-2-benzylcyclopropane-1-carboxylic acid
CID 10487497
trans-methyl (1R,2R)-2-benzylcyclopropane-1-carboxylate
CID 71409329
(5R)-4-benzyl-5-methylpyrrolidin-2-one
CID 154981425
N-[(2-benzylcyclopropyl)methylidene]ethanimidamide
CID 134577401
N'-[(1R,2S)-2-benzylcyclopentyl]acetohydrazide
CID 125464208
N'-[(1S,2S)-2-benzylcyclohexyl]acetohydrazide
CID 125464130
1-(2-benzylcyclobutyl)-2-methylpropan-1-one
CID 123708606
3-benzyl-1-ethylpyrrolidine-2,5-dione
CID 3063281
cis-(1R,2S)-2-benzylcyclohexane-1-carboxylic acid
CID 71363465
1,4-diacetyl-3,6-dibenzylpiperazine-2,5-dione
CID 4680633

Frequently Asked Questions

What is the IUPAC name of 3-(2-benzyl-4-oxocyclopentyl)-2-methylbut-2-enal?
The IUPAC name of 3-(2-benzyl-4-oxocyclopentyl)-2-methylbut-2-enal (CID 139608734) is 3-(2-benzyl-4-oxocyclopentyl)-2-methylbut-2-enal.
What is the SMILES notation for 3-(2-benzyl-4-oxocyclopentyl)-2-methylbut-2-enal?
The canonical SMILES for 3-(2-benzyl-4-oxocyclopentyl)-2-methylbut-2-enal is CC(C=O)=C(C)C1CC(=O)CC1Cc1ccccc1.
What is the InChIKey of 3-(2-benzyl-4-oxocyclopentyl)-2-methylbut-2-enal?
The InChIKey is VZMRICXDXQGASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O2/c1-12(11-18)13(2)17-10-16(19)9-15(17)8-14-6-4-3-5-7-14/h3-7,11,15,17H,8-10H2,1-2H3.
What are the key properties of 3-(2-benzyl-4-oxocyclopentyl)-2-methylbut-2-enal?
3-(2-benzyl-4-oxocyclopentyl)-2-methylbut-2-enal has a molecular weight of 256.35 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-benzyl-4-oxocyclopentyl)-2-methylbut-2-enal is sourced from PubChem (CID 139608734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).