cis-(2R,4S)-4-butyl-2-methyl-2-(phenylmethoxymethyl)cyclopentane-1,3-dione

C18H24O3 — CID 134945832

IUPACcis-(2R,4S)-4-butyl-2-methyl-2-(phenylmethoxymethyl)cyclopentane-1,3-dione
SMILESCCCC[C@H]1CC(=O)[C@@](C)(COCc2ccccc2)C1=O
InChIInChI=1S/C18H24O3/c1-3-4-10-15-11-16(19)18(2,17(15)20)13-21-12-14-8-6-5-7-9-14/h5-9,15H,3-4,10-13H2,1-2H3/t15-,18+/m0/s1
InChIKeyJGJMUICHRNQRBV-MAUKXSAKSA-N
MW288.39 g/mol
LogP3.56
Rot. Bonds7

About cis-(2R,4S)-4-butyl-2-methyl-2-(phenylmethoxymethyl)cyclopentane-1,3-dione

cis-(2R,4S)-4-butyl-2-methyl-2-(phenylmethoxymethyl)cyclopentane-1,3-dione (PubChem CID 134945832) has the molecular formula C18H24O3 and a molecular weight of 288.39 g/mol. Its IUPAC name is cis-(2R,4S)-4-butyl-2-methyl-2-(phenylmethoxymethyl)cyclopentane-1,3-dione.

Molecular Properties

Compound Namecis-(2R,4S)-4-butyl-2-methyl-2-(phenylmethoxymethyl)cyclopentane-1,3-dione
PubChem CID134945832
Molecular FormulaC18H24O3
Molecular Weight288.39 g/mol
Exact Mass288.17
IUPAC Namecis-(2R,4S)-4-butyl-2-methyl-2-(phenylmethoxymethyl)cyclopentane-1,3-dione
SMILESCCCC[C@H]1CC(=O)[C@@](C)(COCc2ccccc2)C1=O
InChIInChI=1S/C18H24O3/c1-3-4-10-15-11-16(19)18(2,17(15)20)13-21-12-14-8-6-5-7-9-14/h5-9,15H,3-4,10-13H2,1-2H3/t15-,18+/m0/s1
InChIKeyJGJMUICHRNQRBV-MAUKXSAKSA-N
XLogP3.56
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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CID 534358
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CID 568892
4-Acetyl-5-phenyloxolan-2-one
CID 3040835
3,5-Dimethyl-2,6-diphenyloxan-4-one
CID 326146
2(3H)-Furanone, 4,5-dihydro-4-acetyl-5-(p-tolyl)-, (E)-
CID 21789883
2-Phenyloxan-4-one
CID 18976535
3-(Benzyloxy)-2,2-dimethylcyclobutan-1-one
CID 66366390
9,9-Dimethyl-6-phenyl-7-oxaspiro[4.5]decane-8,10-dione
CID 2940482
4-Methoxy-1,4-diphenylbutan-2-one
CID 24881475
Cyclohexanone, 2-(methoxyphenylmethyl)-
CID 10856950
2(3H)-Furanone, 4,5-dihydro-4-acetyl-5-(o-fluorophenyl)-, (E)-
CID 21789875
2(3H)-Furanone, 4,5-dihydro-4-acetyl-5-(p-fluorophenyl)-, (E)-
CID 21789881

Frequently Asked Questions

What is the IUPAC name of cis-(2R,4S)-4-butyl-2-methyl-2-(phenylmethoxymethyl)cyclopentane-1,3-dione?
The IUPAC name of cis-(2R,4S)-4-butyl-2-methyl-2-(phenylmethoxymethyl)cyclopentane-1,3-dione (CID 134945832) is cis-(2R,4S)-4-butyl-2-methyl-2-(phenylmethoxymethyl)cyclopentane-1,3-dione.
What is the SMILES notation for cis-(2R,4S)-4-butyl-2-methyl-2-(phenylmethoxymethyl)cyclopentane-1,3-dione?
The canonical SMILES for cis-(2R,4S)-4-butyl-2-methyl-2-(phenylmethoxymethyl)cyclopentane-1,3-dione is CCCC[C@H]1CC(=O)[C@@](C)(COCc2ccccc2)C1=O.
What is the InChIKey of cis-(2R,4S)-4-butyl-2-methyl-2-(phenylmethoxymethyl)cyclopentane-1,3-dione?
The InChIKey is JGJMUICHRNQRBV-MAUKXSAKSA-N. The full InChI is InChI=1S/C18H24O3/c1-3-4-10-15-11-16(19)18(2,17(15)20)13-21-12-14-8-6-5-7-9-14/h5-9,15H,3-4,10-13H2,1-2H3/t15-,18+/m0/s1.
What are the key properties of cis-(2R,4S)-4-butyl-2-methyl-2-(phenylmethoxymethyl)cyclopentane-1,3-dione?
cis-(2R,4S)-4-butyl-2-methyl-2-(phenylmethoxymethyl)cyclopentane-1,3-dione has a molecular weight of 288.39 g/mol, XLogP of 3.56, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2R,4S)-4-butyl-2-methyl-2-(phenylmethoxymethyl)cyclopentane-1,3-dione is sourced from PubChem (CID 134945832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).