2-(1-cyclopropylethyl)-1-phenylbutane-1,3-dione

C15H18O2 — CID 118908365

IUPAC2-(1-cyclopropylethyl)-1-phenylbutane-1,3-dione
SMILESCC(=O)C(C(=O)c1ccccc1)C(C)C1CC1
InChIInChI=1S/C15H18O2/c1-10(12-8-9-12)14(11(2)16)15(17)13-6-4-3-5-7-13/h3-7,10,12,14H,8-9H2,1-2H3
InChIKeyVWTVAMVUXPNYKB-UHFFFAOYSA-N
MW230.31 g/mol
LogP3.12
Rot. Bonds5

About 2-(1-cyclopropylethyl)-1-phenylbutane-1,3-dione

2-(1-cyclopropylethyl)-1-phenylbutane-1,3-dione (PubChem CID 118908365) has the molecular formula C15H18O2 and a molecular weight of 230.31 g/mol. Its IUPAC name is 2-(1-cyclopropylethyl)-1-phenylbutane-1,3-dione.

Molecular Properties

Compound Name2-(1-cyclopropylethyl)-1-phenylbutane-1,3-dione
PubChem CID118908365
Molecular FormulaC15H18O2
Molecular Weight230.31 g/mol
Exact Mass230.13
IUPAC Name2-(1-cyclopropylethyl)-1-phenylbutane-1,3-dione
SMILESCC(=O)C(C(=O)c1ccccc1)C(C)C1CC1
InChIInChI=1S/C15H18O2/c1-10(12-8-9-12)14(11(2)16)15(17)13-6-4-3-5-7-13/h3-7,10,12,14H,8-9H2,1-2H3
InChIKeyVWTVAMVUXPNYKB-UHFFFAOYSA-N
XLogP3.12
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 53.12
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-cycloheptyl-1-phenylpropan-1-one
CID 104844954
2,3-dibenzoyl-1,4-diphenylbutane-1,4-dione
CID 4277936
(2R)-3-cyclohexyl-3-hydroxy-2-methyl-1-phenylpropan-1-one
CID 134997515
4-acetyl-2-methyl-1,3-diphenylhexane-1,5-dione
CID 138982358
2-[(1S,2R)-2-hydroxycyclohexyl]-1-phenylpropan-1-one
CID 101241233
2-cyclopentyl-3-oxo-3-phenylpropanoic acid
CID 174799211
(3S)-3-[(2S)-1-oxo-1-phenylpropan-2-yl]cyclohexan-1-one
CID 10353801
1-phenyl-2-(4-propan-2-ylpiperidin-1-yl)propan-1-one
CID 103498907
N-[(1S)-1-cyclopropylethyl]-N-phenylacetamide
CID 6950629
2-methyl-1-phenylpropan-1-one;1-phenylethanone
CID 162124258
2-methyl-3-oxo-3-phenylpropanoate
CID 23290395
1-phenyl-2-propan-2-ylpentane-1,3-dione
CID 134940183

Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclopropylethyl)-1-phenylbutane-1,3-dione?
The IUPAC name of 2-(1-cyclopropylethyl)-1-phenylbutane-1,3-dione (CID 118908365) is 2-(1-cyclopropylethyl)-1-phenylbutane-1,3-dione.
What is the SMILES notation for 2-(1-cyclopropylethyl)-1-phenylbutane-1,3-dione?
The canonical SMILES for 2-(1-cyclopropylethyl)-1-phenylbutane-1,3-dione is CC(=O)C(C(=O)c1ccccc1)C(C)C1CC1.
What is the InChIKey of 2-(1-cyclopropylethyl)-1-phenylbutane-1,3-dione?
The InChIKey is VWTVAMVUXPNYKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O2/c1-10(12-8-9-12)14(11(2)16)15(17)13-6-4-3-5-7-13/h3-7,10,12,14H,8-9H2,1-2H3.
What are the key properties of 2-(1-cyclopropylethyl)-1-phenylbutane-1,3-dione?
2-(1-cyclopropylethyl)-1-phenylbutane-1,3-dione has a molecular weight of 230.31 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclopropylethyl)-1-phenylbutane-1,3-dione is sourced from PubChem (CID 118908365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).