1-(3-propan-2-yloxyphenyl)but-2-en-1-one

C13H16O2 — CID 162367097

IUPAC1-(3-propan-2-yloxyphenyl)but-2-en-1-one
SMILESCC=CC(=O)c1cccc(OC(C)C)c1
InChIInChI=1S/C13H16O2/c1-4-6-13(14)11-7-5-8-12(9-11)15-10(2)3/h4-10H,1-3H3
InChIKeyBNVKLNXCICCDQR-UHFFFAOYSA-N
MW204.27 g/mol
LogP3.23
Rot. Bonds4

About 1-(3-propan-2-yloxyphenyl)but-2-en-1-one

1-(3-propan-2-yloxyphenyl)but-2-en-1-one (PubChem CID 162367097) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is 1-(3-propan-2-yloxyphenyl)but-2-en-1-one.

Molecular Properties

Compound Name1-(3-propan-2-yloxyphenyl)but-2-en-1-one
PubChem CID162367097
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name1-(3-propan-2-yloxyphenyl)but-2-en-1-one
SMILESCC=CC(=O)c1cccc(OC(C)C)c1
InChIInChI=1S/C13H16O2/c1-4-6-13(14)11-7-5-8-12(9-11)15-10(2)3/h4-10H,1-3H3
InChIKeyBNVKLNXCICCDQR-UHFFFAOYSA-N
XLogP3.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(3-methoxyphenyl)-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one
CID 19560724
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CID 103458915
N-propan-2-yl-3-propan-2-yloxybenzamide
CID 8779048
1-(3-propan-2-yloxyphenyl)but-3-en-1-one
CID 116659453
3-amino-1-(3-propan-2-yloxyphenyl)butan-1-one
CID 116555955
(3,4-dimethylphenyl)-(3-propan-2-yloxyphenyl)methanone
CID 63491128
2-hydroxy-1-(3-propan-2-yloxyphenyl)butan-1-one
CID 103453162
(3-propan-2-yloxyphenyl)-(2,4,6-trimethylphenyl)methanone
CID 63492313
[3,5-di(propan-2-yloxy)phenyl]-phenylmethanone
CID 67418850
1-(3-propan-2-yloxyphenyl)ethanimine
CID 144635422
2-(3-propan-2-yloxyphenyl)prop-2-en-1-ol
CID 118140907
4,4-dimethyl-1-(3-propan-2-yloxyphenyl)pentan-1-one
CID 114970108

Frequently Asked Questions

What is the IUPAC name of 1-(3-propan-2-yloxyphenyl)but-2-en-1-one?
The IUPAC name of 1-(3-propan-2-yloxyphenyl)but-2-en-1-one (CID 162367097) is 1-(3-propan-2-yloxyphenyl)but-2-en-1-one.
What is the SMILES notation for 1-(3-propan-2-yloxyphenyl)but-2-en-1-one?
The canonical SMILES for 1-(3-propan-2-yloxyphenyl)but-2-en-1-one is CC=CC(=O)c1cccc(OC(C)C)c1.
What is the InChIKey of 1-(3-propan-2-yloxyphenyl)but-2-en-1-one?
The InChIKey is BNVKLNXCICCDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2/c1-4-6-13(14)11-7-5-8-12(9-11)15-10(2)3/h4-10H,1-3H3.
What are the key properties of 1-(3-propan-2-yloxyphenyl)but-2-en-1-one?
1-(3-propan-2-yloxyphenyl)but-2-en-1-one has a molecular weight of 204.27 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-propan-2-yloxyphenyl)but-2-en-1-one is sourced from PubChem (CID 162367097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).