methyl 4-[1-(4-methylphenyl)pentan-2-yl]benzoate

C20H24O2 — CID 70909503

IUPACmethyl 4-[1-(4-methylphenyl)pentan-2-yl]benzoate
SMILESCCCC(Cc1ccc(C)cc1)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C20H24O2/c1-4-5-19(14-16-8-6-15(2)7-9-16)17-10-12-18(13-11-17)20(21)22-3/h6-13,19H,4-5,14H2,1-3H3
InChIKeyJFMXJDYCHKIFMV-UHFFFAOYSA-N
MW296.41 g/mol
LogP4.91
Rot. Bonds6

About methyl 4-[1-(4-methylphenyl)pentan-2-yl]benzoate

methyl 4-[1-(4-methylphenyl)pentan-2-yl]benzoate (PubChem CID 70909503) has the molecular formula C20H24O2 and a molecular weight of 296.41 g/mol. Its IUPAC name is methyl 4-[1-(4-methylphenyl)pentan-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-(4-methylphenyl)pentan-2-yl]benzoate
PubChem CID70909503
Molecular FormulaC20H24O2
Molecular Weight296.41 g/mol
Exact Mass296.18
IUPAC Namemethyl 4-[1-(4-methylphenyl)pentan-2-yl]benzoate
SMILESCCCC(Cc1ccc(C)cc1)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C20H24O2/c1-4-5-19(14-16-8-6-15(2)7-9-16)17-10-12-18(13-11-17)20(21)22-3/h6-13,19H,4-5,14H2,1-3H3
InChIKeyJFMXJDYCHKIFMV-UHFFFAOYSA-N
XLogP4.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

hexane;methyl 4-methylbenzoate
CID 143689226
methyl 4-methylbenzoate
CID 91113291
methyl 4-methylbenzoate
CID 7455
methyl 4-[2-(4-tert-butylphenyl)-3-(hydroxyamino)propyl]benzoate
CID 90179776
methyl 4-[1-(4-methylphenyl)propylsulfamoylmethyl]benzoate
CID 46771538
N-ethylethanamine;methyl 4-methylbenzoate
CID 18508179
methyl 4-[2-acetyloxy-2-(4-methoxycarbonylphenyl)ethyl]benzoate
CID 14121889
methyl 4-[[(1S)-1-(4-methylphenyl)propyl]carbamoyl]benzoate
CID 9297354
methyl 4-[(1R)-1-methylsulfonyloxybutyl]benzoate
CID 86669087
N-methyl-2,3-bis(4-methylphenyl)propan-1-amine
CID 79437244
methyl 4-[2-[(4-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate
CID 153420318
methyl 4-[(2R)-2-aminopropyl]benzoate
CID 22823241

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(4-methylphenyl)pentan-2-yl]benzoate?
The IUPAC name of methyl 4-[1-(4-methylphenyl)pentan-2-yl]benzoate (CID 70909503) is methyl 4-[1-(4-methylphenyl)pentan-2-yl]benzoate.
What is the SMILES notation for methyl 4-[1-(4-methylphenyl)pentan-2-yl]benzoate?
The canonical SMILES for methyl 4-[1-(4-methylphenyl)pentan-2-yl]benzoate is CCCC(Cc1ccc(C)cc1)c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[1-(4-methylphenyl)pentan-2-yl]benzoate?
The InChIKey is JFMXJDYCHKIFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O2/c1-4-5-19(14-16-8-6-15(2)7-9-16)17-10-12-18(13-11-17)20(21)22-3/h6-13,19H,4-5,14H2,1-3H3.
What are the key properties of methyl 4-[1-(4-methylphenyl)pentan-2-yl]benzoate?
methyl 4-[1-(4-methylphenyl)pentan-2-yl]benzoate has a molecular weight of 296.41 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(4-methylphenyl)pentan-2-yl]benzoate is sourced from PubChem (CID 70909503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).