2-methyl-1-(3-methyl-4-propan-2-yloxyphenyl)prop-2-en-1-one

C14H18O2 — CID 82285504

IUPAC2-methyl-1-(3-methyl-4-propan-2-yloxyphenyl)prop-2-en-1-one
SMILESC=C(C)C(=O)c1ccc(OC(C)C)c(C)c1
InChIInChI=1S/C14H18O2/c1-9(2)14(15)12-6-7-13(11(5)8-12)16-10(3)4/h6-8,10H,1H2,2-5H3
InChIKeyKBYDDJRMPOZMHH-UHFFFAOYSA-N
MW218.30 g/mol
LogP3.54
Rot. Bonds4

About 2-methyl-1-(3-methyl-4-propan-2-yloxyphenyl)prop-2-en-1-one

2-methyl-1-(3-methyl-4-propan-2-yloxyphenyl)prop-2-en-1-one (PubChem CID 82285504) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 2-methyl-1-(3-methyl-4-propan-2-yloxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name2-methyl-1-(3-methyl-4-propan-2-yloxyphenyl)prop-2-en-1-one
PubChem CID82285504
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name2-methyl-1-(3-methyl-4-propan-2-yloxyphenyl)prop-2-en-1-one
SMILESC=C(C)C(=O)c1ccc(OC(C)C)c(C)c1
InChIInChI=1S/C14H18O2/c1-9(2)14(15)12-6-7-13(11(5)8-12)16-10(3)4/h6-8,10H,1H2,2-5H3
InChIKeyKBYDDJRMPOZMHH-UHFFFAOYSA-N
XLogP3.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.54
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-methyl-4-propan-2-yloxyphenyl)propan-1-one
CID 82051543
methyl 3-methyl-4-propan-2-yloxybenzoate
CID 58439062
1-(3-methyl-4-propan-2-yloxyphenyl)butan-1-one
CID 82051544
2,2,2-trifluoro-1-(3-methyl-4-propan-2-yloxyphenyl)ethanone
CID 82295021
(1-methylcyclopropyl)-(3-methyl-4-propan-2-yloxyphenyl)methanone
CID 82289722
N,N-diethyl-3-methyl-4-propan-2-yloxybenzamide
CID 110762336
methyl 3-(3-methyl-4-propan-2-yloxyphenyl)-3-oxopropanoate
CID 95461156
1-(4-chloro-3-methylphenyl)-2-methylprop-2-en-1-one
CID 112698739
1-(4-fluoro-3-methylphenyl)-2-methylprop-2-en-1-one
CID 79189923
1-(3,4-dimethoxyphenyl)-2-methylprop-2-en-1-one
CID 79189812
1-[4-(3-methyl-4-propan-2-yloxybenzoyl)-1,4-diazepan-1-yl]ethanone
CID 110805532
2-(dipropylamino)-1-(3-methyl-4-propan-2-yloxyphenyl)ethanone
CID 82051566

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-methyl-4-propan-2-yloxyphenyl)prop-2-en-1-one?
The IUPAC name of 2-methyl-1-(3-methyl-4-propan-2-yloxyphenyl)prop-2-en-1-one (CID 82285504) is 2-methyl-1-(3-methyl-4-propan-2-yloxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 2-methyl-1-(3-methyl-4-propan-2-yloxyphenyl)prop-2-en-1-one?
The canonical SMILES for 2-methyl-1-(3-methyl-4-propan-2-yloxyphenyl)prop-2-en-1-one is C=C(C)C(=O)c1ccc(OC(C)C)c(C)c1.
What is the InChIKey of 2-methyl-1-(3-methyl-4-propan-2-yloxyphenyl)prop-2-en-1-one?
The InChIKey is KBYDDJRMPOZMHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c1-9(2)14(15)12-6-7-13(11(5)8-12)16-10(3)4/h6-8,10H,1H2,2-5H3.
What are the key properties of 2-methyl-1-(3-methyl-4-propan-2-yloxyphenyl)prop-2-en-1-one?
2-methyl-1-(3-methyl-4-propan-2-yloxyphenyl)prop-2-en-1-one has a molecular weight of 218.30 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-methyl-4-propan-2-yloxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 82285504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).