butyl 4-(4-methoxy-3-methylphenyl)-4-oxobutanoate

C16H22O4 — CID 62131722

IUPACbutyl 4-(4-methoxy-3-methylphenyl)-4-oxobutanoate
SMILESCCCCOC(=O)CCC(=O)c1ccc(OC)c(C)c1
InChIInChI=1S/C16H22O4/c1-4-5-10-20-16(18)9-7-14(17)13-6-8-15(19-3)12(2)11-13/h6,8,11H,4-5,7,9-10H2,1-3H3
InChIKeyQPRRPYPVTZWEAH-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.31
Rot. Bonds8

About butyl 4-(4-methoxy-3-methylphenyl)-4-oxobutanoate

butyl 4-(4-methoxy-3-methylphenyl)-4-oxobutanoate (PubChem CID 62131722) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is butyl 4-(4-methoxy-3-methylphenyl)-4-oxobutanoate.

Molecular Properties

Compound Namebutyl 4-(4-methoxy-3-methylphenyl)-4-oxobutanoate
PubChem CID62131722
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Namebutyl 4-(4-methoxy-3-methylphenyl)-4-oxobutanoate
SMILESCCCCOC(=O)CCC(=O)c1ccc(OC)c(C)c1
InChIInChI=1S/C16H22O4/c1-4-5-10-20-16(18)9-7-14(17)13-6-8-15(19-3)12(2)11-13/h6,8,11H,4-5,7,9-10H2,1-3H3
InChIKeyQPRRPYPVTZWEAH-UHFFFAOYSA-N
XLogP3.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propyl 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 54943270
dodecyl 4-methoxy-3-methylbenzoate
CID 54385488
ethyl 4-(4-butanoyl-2-methoxyphenoxy)butanoate
CID 68799318
propyl 4-(3-cyano-4-methoxyphenyl)-4-oxobutanoate
CID 65336495
butyl 4-oxo-4-(4-propoxyphenyl)butanoate
CID 60731121
N-ethyl-4-(4-methoxy-3-methylphenyl)-4-oxobutanamide
CID 94268012
pentyl 4-(3,4-dihydroxyphenyl)-4-oxobutanoate
CID 148560327
4-(4-methoxy-3-methylphenyl)-N-methyl-4-oxobutanamide
CID 94262532
11-bromo-1-(4-methoxy-3-methylphenyl)undecan-1-one
CID 102469746
butyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 60731120
butyl 4-(4-chloro-2-methylphenyl)-4-oxobutanoate
CID 114075371
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 55406579

Frequently Asked Questions

What is the IUPAC name of butyl 4-(4-methoxy-3-methylphenyl)-4-oxobutanoate?
The IUPAC name of butyl 4-(4-methoxy-3-methylphenyl)-4-oxobutanoate (CID 62131722) is butyl 4-(4-methoxy-3-methylphenyl)-4-oxobutanoate.
What is the SMILES notation for butyl 4-(4-methoxy-3-methylphenyl)-4-oxobutanoate?
The canonical SMILES for butyl 4-(4-methoxy-3-methylphenyl)-4-oxobutanoate is CCCCOC(=O)CCC(=O)c1ccc(OC)c(C)c1.
What is the InChIKey of butyl 4-(4-methoxy-3-methylphenyl)-4-oxobutanoate?
The InChIKey is QPRRPYPVTZWEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-4-5-10-20-16(18)9-7-14(17)13-6-8-15(19-3)12(2)11-13/h6,8,11H,4-5,7,9-10H2,1-3H3.
What are the key properties of butyl 4-(4-methoxy-3-methylphenyl)-4-oxobutanoate?
butyl 4-(4-methoxy-3-methylphenyl)-4-oxobutanoate has a molecular weight of 278.35 g/mol, XLogP of 3.31, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(4-methoxy-3-methylphenyl)-4-oxobutanoate is sourced from PubChem (CID 62131722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).