2-(2-prop-2-enylbenzoyl)cyclohexane-1,3-dione

C16H16O3 — CID 70080157

IUPAC2-(2-prop-2-enylbenzoyl)cyclohexane-1,3-dione
SMILESC=CCc1ccccc1C(=O)C1C(=O)CCCC1=O
InChIInChI=1S/C16H16O3/c1-2-6-11-7-3-4-8-12(11)16(19)15-13(17)9-5-10-14(15)18/h2-4,7-8,15H,1,5-6,9-10H2
InChIKeyCFAKPLMKVPFTKR-UHFFFAOYSA-N
MW256.30 g/mol
LogP2.54
Rot. Bonds4

About 2-(2-prop-2-enylbenzoyl)cyclohexane-1,3-dione

2-(2-prop-2-enylbenzoyl)cyclohexane-1,3-dione (PubChem CID 70080157) has the molecular formula C16H16O3 and a molecular weight of 256.30 g/mol. Its IUPAC name is 2-(2-prop-2-enylbenzoyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(2-prop-2-enylbenzoyl)cyclohexane-1,3-dione
PubChem CID70080157
Molecular FormulaC16H16O3
Molecular Weight256.30 g/mol
Exact Mass256.11
IUPAC Name2-(2-prop-2-enylbenzoyl)cyclohexane-1,3-dione
SMILESC=CCc1ccccc1C(=O)C1C(=O)CCCC1=O
InChIInChI=1S/C16H16O3/c1-2-6-11-7-3-4-8-12(11)16(19)15-13(17)9-5-10-14(15)18/h2-4,7-8,15H,1,5-6,9-10H2
InChIKeyCFAKPLMKVPFTKR-UHFFFAOYSA-N
XLogP2.54
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-prop-2-enylbenzoic acid
CID 2752991
2-(2-chlorobenzoyl)cyclohexane-1,3-dione
CID 14301628
aluminum tris(2-prop-2-enylbenzoate)
CID 70137738
phenyl-(2-prop-2-enylphenyl)methanone
CID 12026554
(2-hydroxyphenyl)-(2-prop-2-enylphenyl)methanone
CID 70545684
2-amino-1-(2-prop-2-enylphenyl)ethanone
CID 69248800
2-[2-(nitromethylsulfonyl)benzoyl]cyclohexane-1,3-dione
CID 22498045
(2Z)-2-hydrazinylidene-2-(2-prop-2-enylphenyl)acetic acid
CID 102059389
2-[2-(2-prop-2-enylbenzoyl)oxyethoxy]ethyl 2-prop-2-enylbenzoate
CID 19842449
1,2-bis(prop-2-enyl)benzene;formic acid
CID 174684610
methyl 4-oxo-4-(2-prop-2-enylphenyl)butanoate
CID 10331498
1-[2,3-bis(prop-2-enyl)phenyl]ethanone
CID 173386054

Frequently Asked Questions

What is the IUPAC name of 2-(2-prop-2-enylbenzoyl)cyclohexane-1,3-dione?
The IUPAC name of 2-(2-prop-2-enylbenzoyl)cyclohexane-1,3-dione (CID 70080157) is 2-(2-prop-2-enylbenzoyl)cyclohexane-1,3-dione.
What is the SMILES notation for 2-(2-prop-2-enylbenzoyl)cyclohexane-1,3-dione?
The canonical SMILES for 2-(2-prop-2-enylbenzoyl)cyclohexane-1,3-dione is C=CCc1ccccc1C(=O)C1C(=O)CCCC1=O.
What is the InChIKey of 2-(2-prop-2-enylbenzoyl)cyclohexane-1,3-dione?
The InChIKey is CFAKPLMKVPFTKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3/c1-2-6-11-7-3-4-8-12(11)16(19)15-13(17)9-5-10-14(15)18/h2-4,7-8,15H,1,5-6,9-10H2.
What are the key properties of 2-(2-prop-2-enylbenzoyl)cyclohexane-1,3-dione?
2-(2-prop-2-enylbenzoyl)cyclohexane-1,3-dione has a molecular weight of 256.30 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-prop-2-enylbenzoyl)cyclohexane-1,3-dione is sourced from PubChem (CID 70080157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).