methyl 4-(2-propylpentanoyl)benzoate

C16H22O3 — CID 146011083

IUPACmethyl 4-(2-propylpentanoyl)benzoate
SMILESCCCC(CCC)C(=O)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C16H22O3/c1-4-6-12(7-5-2)15(17)13-8-10-14(11-9-13)16(18)19-3/h8-12H,4-7H2,1-3H3
InChIKeyPTDHPQJSWUUGTA-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.87
Rot. Bonds7

About methyl 4-(2-propylpentanoyl)benzoate

methyl 4-(2-propylpentanoyl)benzoate (PubChem CID 146011083) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is methyl 4-(2-propylpentanoyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(2-propylpentanoyl)benzoate
PubChem CID146011083
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Namemethyl 4-(2-propylpentanoyl)benzoate
SMILESCCCC(CCC)C(=O)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C16H22O3/c1-4-6-12(7-5-2)15(17)13-8-10-14(11-9-13)16(18)19-3/h8-12H,4-7H2,1-3H3
InChIKeyPTDHPQJSWUUGTA-UHFFFAOYSA-N
XLogP3.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[2-(aminomethyl)pentanoylamino]benzoate
CID 65229383
2-(aminomethyl)-1-(4-methoxyphenyl)pentan-1-one
CID 116574552
methyl 4-(2,2-dimethoxyacetyl)benzoate
CID 22033777
methyl 4-[(1S)-1-aminopentyl]benzoate;hydrochloride
CID 171232285
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
CID 19938676
methyl 4-[[methyl(pentan-2-yl)amino]methyl]benzoate
CID 43430064
methyl 4-(pentan-2-ylcarbamoylamino)benzoate
CID 47039918
hexane;methyl 4-methylbenzoate
CID 143689226
methyl 4-[(1R)-1-methylsulfonyloxybutyl]benzoate
CID 86669087
methyl 4-(4-aminohept-2-ynoyl)benzoate
CID 155033598
methyl 4-[1-(ethylamino)ethyl]benzoate
CID 170764116
4-O-[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239598

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-propylpentanoyl)benzoate?
The IUPAC name of methyl 4-(2-propylpentanoyl)benzoate (CID 146011083) is methyl 4-(2-propylpentanoyl)benzoate.
What is the SMILES notation for methyl 4-(2-propylpentanoyl)benzoate?
The canonical SMILES for methyl 4-(2-propylpentanoyl)benzoate is CCCC(CCC)C(=O)c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-(2-propylpentanoyl)benzoate?
The InChIKey is PTDHPQJSWUUGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-4-6-12(7-5-2)15(17)13-8-10-14(11-9-13)16(18)19-3/h8-12H,4-7H2,1-3H3.
What are the key properties of methyl 4-(2-propylpentanoyl)benzoate?
methyl 4-(2-propylpentanoyl)benzoate has a molecular weight of 262.35 g/mol, XLogP of 3.87, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-propylpentanoyl)benzoate is sourced from PubChem (CID 146011083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).