2-(2-methylpentoxycarbonyl)benzoate

C14H17O4- — CID 154202187

IUPAC2-(2-methylpentoxycarbonyl)benzoate
SMILESCCCC(C)COC(=O)c1ccccc1C(=O)[O-]
InChIInChI=1S/C14H18O4/c1-3-6-10(2)9-18-14(17)12-8-5-4-7-11(12)13(15)16/h4-5,7-8,10H,3,6,9H2,1-2H3,(H,15,16)/p-1
InChIKeyQKXJNQGKOMZDPE-UHFFFAOYSA-M
MW249.29 g/mol
LogP1.64
Rot. Bonds6

About 2-(2-methylpentoxycarbonyl)benzoate

2-(2-methylpentoxycarbonyl)benzoate (PubChem CID 154202187) has the molecular formula C14H17O4- and a molecular weight of 249.29 g/mol. Its IUPAC name is 2-(2-methylpentoxycarbonyl)benzoate.

Molecular Properties

Compound Name2-(2-methylpentoxycarbonyl)benzoate
PubChem CID154202187
Molecular FormulaC14H17O4-
Molecular Weight249.29 g/mol
Exact Mass249.11
IUPAC Name2-(2-methylpentoxycarbonyl)benzoate
SMILESCCCC(C)COC(=O)c1ccccc1C(=O)[O-]
InChIInChI=1S/C14H18O4/c1-3-6-10(2)9-18-14(17)12-8-5-4-7-11(12)13(15)16/h4-5,7-8,10H,3,6,9H2,1-2H3,(H,15,16)/p-1
InChIKeyQKXJNQGKOMZDPE-UHFFFAOYSA-M
XLogP1.64
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-methylpentyl 2-sulfanylbenzoate
CID 107019144
2-heptoxycarbonylbenzoate
CID 122715476
2-undecoxycarbonylbenzoate
CID 18752402
2-methylpentyl pyridine-2-carboxylate
CID 150671770
2-methylbutyl 2-methylsulfanylbenzoate
CID 91721129
2-O-(2-methylbutyl) 1-O-undecyl benzene-1,2-dicarboxylate
CID 91720190
1-O-dodecyl 2-O-(2-methylbutyl) benzene-1,2-dicarboxylate
CID 91720248
4-(2-methylpentoxycarbonyl)benzoic acid
CID 174193662
2-methylbutyl 2-ethylbenzoate
CID 175585284
2-propylpentyl 2-methylsulfanylbenzoate
CID 91724978
2-(2-prop-2-enoyloxybutoxycarbonyl)benzoate
CID 23001978
2-methylpentyl 2,3-difluoropyridine-4-carboxylate
CID 103285945

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpentoxycarbonyl)benzoate?
The IUPAC name of 2-(2-methylpentoxycarbonyl)benzoate (CID 154202187) is 2-(2-methylpentoxycarbonyl)benzoate.
What is the SMILES notation for 2-(2-methylpentoxycarbonyl)benzoate?
The canonical SMILES for 2-(2-methylpentoxycarbonyl)benzoate is CCCC(C)COC(=O)c1ccccc1C(=O)[O-].
What is the InChIKey of 2-(2-methylpentoxycarbonyl)benzoate?
The InChIKey is QKXJNQGKOMZDPE-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H18O4/c1-3-6-10(2)9-18-14(17)12-8-5-4-7-11(12)13(15)16/h4-5,7-8,10H,3,6,9H2,1-2H3,(H,15,16)/p-1.
What are the key properties of 2-(2-methylpentoxycarbonyl)benzoate?
2-(2-methylpentoxycarbonyl)benzoate has a molecular weight of 249.29 g/mol, XLogP of 1.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpentoxycarbonyl)benzoate is sourced from PubChem (CID 154202187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).