4-[1-(4-methylphenyl)ethyl]cyclopentane-1,3-dione

C14H16O2 — CID 58843834

IUPAC4-[1-(4-methylphenyl)ethyl]cyclopentane-1,3-dione
SMILESCc1ccc(C(C)C2CC(=O)CC2=O)cc1
InChIInChI=1S/C14H16O2/c1-9-3-5-11(6-4-9)10(2)13-7-12(15)8-14(13)16/h3-6,10,13H,7-8H2,1-2H3
InChIKeyOBWCMDITLSCROK-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.65
Rot. Bonds2

About 4-[1-(4-methylphenyl)ethyl]cyclopentane-1,3-dione

4-[1-(4-methylphenyl)ethyl]cyclopentane-1,3-dione (PubChem CID 58843834) has the molecular formula C14H16O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is 4-[1-(4-methylphenyl)ethyl]cyclopentane-1,3-dione.

Molecular Properties

Compound Name4-[1-(4-methylphenyl)ethyl]cyclopentane-1,3-dione
PubChem CID58843834
Molecular FormulaC14H16O2
Molecular Weight216.28 g/mol
Exact Mass216.12
IUPAC Name4-[1-(4-methylphenyl)ethyl]cyclopentane-1,3-dione
SMILESCc1ccc(C(C)C2CC(=O)CC2=O)cc1
InChIInChI=1S/C14H16O2/c1-9-3-5-11(6-4-9)10(2)13-7-12(15)8-14(13)16/h3-6,10,13H,7-8H2,1-2H3
InChIKeyOBWCMDITLSCROK-UHFFFAOYSA-N
XLogP2.65
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-[1-(4-methylphenyl)ethyl]piperidin-4-one
CID 54976202
2-(4-methylphenyl)-4,6-dioxocyclohexane-1-carboxylate
CID 21491886
3-[1-(4-chlorophenyl)ethyl]pyrrolidine-2,5-dione
CID 67749051
1,1-difluoroethane;1,4-xylene
CID 169209229
1-[1-(4-methylphenyl)ethyl]-4-sulfanylpyrrolidin-2-one
CID 168707660
(2R)-2-[(S)-hydroxy-(4-methylphenyl)methyl]cyclododecan-1-one
CID 139176180
tris(1-methyl-4-propan-2-ylbenzene);dihydrochloride
CID 175503400
(3R)-1-methyl-3-[(1S)-1-phenylethyl]pyrrolidine-2,5-dione
CID 98079235
2-(4-methylphenyl)-2-(4-oxopiperidin-1-yl)acetic acid
CID 84746485
4-[amino-(4-methylphenyl)methyl]-1-propan-2-ylpyrrolidin-2-one
CID 82175887
1-methyl-4-propan-2-ylbenzene;ruthenium(2+);dichloride
CID 11551268
1-methyl-4-propan-2-ylbenzene;ruthenium(3+);triiodide
CID 175881712

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-methylphenyl)ethyl]cyclopentane-1,3-dione?
The IUPAC name of 4-[1-(4-methylphenyl)ethyl]cyclopentane-1,3-dione (CID 58843834) is 4-[1-(4-methylphenyl)ethyl]cyclopentane-1,3-dione.
What is the SMILES notation for 4-[1-(4-methylphenyl)ethyl]cyclopentane-1,3-dione?
The canonical SMILES for 4-[1-(4-methylphenyl)ethyl]cyclopentane-1,3-dione is Cc1ccc(C(C)C2CC(=O)CC2=O)cc1.
What is the InChIKey of 4-[1-(4-methylphenyl)ethyl]cyclopentane-1,3-dione?
The InChIKey is OBWCMDITLSCROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O2/c1-9-3-5-11(6-4-9)10(2)13-7-12(15)8-14(13)16/h3-6,10,13H,7-8H2,1-2H3.
What are the key properties of 4-[1-(4-methylphenyl)ethyl]cyclopentane-1,3-dione?
4-[1-(4-methylphenyl)ethyl]cyclopentane-1,3-dione has a molecular weight of 216.28 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-methylphenyl)ethyl]cyclopentane-1,3-dione is sourced from PubChem (CID 58843834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).