1-(3,4-dimethylphenyl)-2-(3-methylbut-3-enoxy)propan-1-one

C16H22O2 — CID 114470354

IUPAC1-(3,4-dimethylphenyl)-2-(3-methylbut-3-enoxy)propan-1-one
SMILESC=C(C)CCOC(C)C(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C16H22O2/c1-11(2)8-9-18-14(5)16(17)15-7-6-12(3)13(4)10-15/h6-7,10,14H,1,8-9H2,2-5H3
InChIKeyYBIXITHOHUYGEK-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.86
Rot. Bonds6

About 1-(3,4-dimethylphenyl)-2-(3-methylbut-3-enoxy)propan-1-one

1-(3,4-dimethylphenyl)-2-(3-methylbut-3-enoxy)propan-1-one (PubChem CID 114470354) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-(3-methylbut-3-enoxy)propan-1-one.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-2-(3-methylbut-3-enoxy)propan-1-one
PubChem CID114470354
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name1-(3,4-dimethylphenyl)-2-(3-methylbut-3-enoxy)propan-1-one
SMILESC=C(C)CCOC(C)C(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C16H22O2/c1-11(2)8-9-18-14(5)16(17)15-7-6-12(3)13(4)10-15/h6-7,10,14H,1,8-9H2,2-5H3
InChIKeyYBIXITHOHUYGEK-UHFFFAOYSA-N
XLogP3.86
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 ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Ethyl benzoylformate
CID 15349
Ethanone, 2-(acetyloxy)-1-phenyl-
CID 222851
Pibecarb
CID 71114
2-Methoxy-1-phenylethanone
CID 77698
Ethyl 2-(3-benzoylphenyl)propanoate
CID 9878873
2,2-Di-sec-butoxyacetophenone
CID 93376
Ethyl 2-(4-methylphenyl)-2-oxoacetate
CID 2736443
2-(4-Methylphenyl)-2-oxoethyl phenylacetate
CID 789326
Sodium 3,4-dimethylphenylglyoxylate
CID 23664290
Ethyl 4-phenylbenzoylformate
CID 80389
1,4-Naphthalenedione, 2-methoxy-3-(3-methyl-2-butenyl)-
CID 96950
Ethyl 4-acetylphenylacetate
CID 73716

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-2-(3-methylbut-3-enoxy)propan-1-one?
The IUPAC name of 1-(3,4-dimethylphenyl)-2-(3-methylbut-3-enoxy)propan-1-one (CID 114470354) is 1-(3,4-dimethylphenyl)-2-(3-methylbut-3-enoxy)propan-1-one.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-(3-methylbut-3-enoxy)propan-1-one?
The canonical SMILES for 1-(3,4-dimethylphenyl)-2-(3-methylbut-3-enoxy)propan-1-one is C=C(C)CCOC(C)C(=O)c1ccc(C)c(C)c1.
What is the InChIKey of 1-(3,4-dimethylphenyl)-2-(3-methylbut-3-enoxy)propan-1-one?
The InChIKey is YBIXITHOHUYGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-11(2)8-9-18-14(5)16(17)15-7-6-12(3)13(4)10-15/h6-7,10,14H,1,8-9H2,2-5H3.
What are the key properties of 1-(3,4-dimethylphenyl)-2-(3-methylbut-3-enoxy)propan-1-one?
1-(3,4-dimethylphenyl)-2-(3-methylbut-3-enoxy)propan-1-one has a molecular weight of 246.35 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-2-(3-methylbut-3-enoxy)propan-1-one is sourced from PubChem (CID 114470354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).