3-ethyl-1-(3-propan-2-yloxyphenyl)pent-2-en-1-one

C16H22O2 — CID 103458915

IUPAC3-ethyl-1-(3-propan-2-yloxyphenyl)pent-2-en-1-one
SMILESCCC(=CC(=O)c1cccc(OC(C)C)c1)CC
InChIInChI=1S/C16H22O2/c1-5-13(6-2)10-16(17)14-8-7-9-15(11-14)18-12(3)4/h7-12H,5-6H2,1-4H3
InChIKeyBYHMICUBVXVJGD-UHFFFAOYSA-N
MW246.35 g/mol
LogP4.40
Rot. Bonds6

About 3-ethyl-1-(3-propan-2-yloxyphenyl)pent-2-en-1-one

3-ethyl-1-(3-propan-2-yloxyphenyl)pent-2-en-1-one (PubChem CID 103458915) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is 3-ethyl-1-(3-propan-2-yloxyphenyl)pent-2-en-1-one.

Molecular Properties

Compound Name3-ethyl-1-(3-propan-2-yloxyphenyl)pent-2-en-1-one
PubChem CID103458915
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name3-ethyl-1-(3-propan-2-yloxyphenyl)pent-2-en-1-one
SMILESCCC(=CC(=O)c1cccc(OC(C)C)c1)CC
InChIInChI=1S/C16H22O2/c1-5-13(6-2)10-16(17)14-8-7-9-15(11-14)18-12(3)4/h7-12H,5-6H2,1-4H3
InChIKeyBYHMICUBVXVJGD-UHFFFAOYSA-N
XLogP4.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 54.40
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

1-(3-propan-2-yloxyphenyl)but-2-en-1-one
CID 162367097
ethyl 3-hydroxy-3-(3-propan-2-yloxyphenyl)prop-2-enoate
CID 170923420
2-hydroxy-1-(3-propan-2-yloxyphenyl)butan-1-one
CID 103453162
butan-2-yl 3-propan-2-yloxybenzoate
CID 82186277
1-(3-propan-2-yloxyphenyl)but-3-en-1-one
CID 116659453
(4-ethoxyoxan-4-yl)-(3-propan-2-yloxyphenyl)methanone
CID 116748889
1-[2-(bromomethyl)but-1-enyl]-3-propan-2-yloxybenzene
CID 79323289
N-propan-2-yl-3-propan-2-yloxybenzamide
CID 8779048
3-amino-1-(3-propan-2-yloxyphenyl)butan-1-one
CID 116555955
3-methylsulfonyl-1-(3-propan-2-yloxyphenyl)propan-1-one
CID 114969685
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 3-ethyl-1-(3-propan-2-yloxyphenyl)pent-2-en-1-one?
The IUPAC name of 3-ethyl-1-(3-propan-2-yloxyphenyl)pent-2-en-1-one (CID 103458915) is 3-ethyl-1-(3-propan-2-yloxyphenyl)pent-2-en-1-one.
What is the SMILES notation for 3-ethyl-1-(3-propan-2-yloxyphenyl)pent-2-en-1-one?
The canonical SMILES for 3-ethyl-1-(3-propan-2-yloxyphenyl)pent-2-en-1-one is CCC(=CC(=O)c1cccc(OC(C)C)c1)CC.
What is the InChIKey of 3-ethyl-1-(3-propan-2-yloxyphenyl)pent-2-en-1-one?
The InChIKey is BYHMICUBVXVJGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-5-13(6-2)10-16(17)14-8-7-9-15(11-14)18-12(3)4/h7-12H,5-6H2,1-4H3.
What are the key properties of 3-ethyl-1-(3-propan-2-yloxyphenyl)pent-2-en-1-one?
3-ethyl-1-(3-propan-2-yloxyphenyl)pent-2-en-1-one has a molecular weight of 246.35 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(3-propan-2-yloxyphenyl)pent-2-en-1-one is sourced from PubChem (CID 103458915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).