4-methylpentyl 2-methylbenzoate

C14H20O2 — CID 576918

IUPAC4-methylpentyl 2-methylbenzoate
SMILESCc1ccccc1C(=O)OCCCC(C)C
InChIInChI=1S/C14H20O2/c1-11(2)7-6-10-16-14(15)13-9-5-4-8-12(13)3/h4-5,8-9,11H,6-7,10H2,1-3H3
InChIKeyUWJCLBLJIQWOQB-UHFFFAOYSA-N
MW220.31 g/mol
LogP3.59
Rot. Bonds5

About 4-methylpentyl 2-methylbenzoate

4-methylpentyl 2-methylbenzoate (PubChem CID 576918) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 4-methylpentyl 2-methylbenzoate.

Molecular Properties

Compound Name4-methylpentyl 2-methylbenzoate
PubChem CID576918
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name4-methylpentyl 2-methylbenzoate
SMILESCc1ccccc1C(=O)OCCCC(C)C
InChIInChI=1S/C14H20O2/c1-11(2)7-6-10-16-14(15)13-9-5-4-8-12(13)3/h4-5,8-9,11H,6-7,10H2,1-3H3
InChIKeyUWJCLBLJIQWOQB-UHFFFAOYSA-N
XLogP3.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methylpentoxycarbonyl)benzoic acid
CID 22610620
bis(4-methylpentyl) benzene-1,2-dicarboxylate;dibutyl benzene-1,2-dicarboxylate
CID 160766825
bis(98-methylnonanonacontyl) benzene-1,2-dicarboxylate
CID 87582689
2-O-(4-methylpentyl) 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423392
3-chloropropyl 2-methylbenzoate
CID 101290040
bis(7-methyloctyl) benzene-1,2-dicarboxylate;toluene
CID 174765738
2-O-(4-methylpentyl) 1-O-pent-4-enyl benzene-1,2-dicarboxylate
CID 91719910
1-O-butyl 2-O-(16-methylheptadecyl) benzene-1,2-dicarboxylate
CID 162107152
4-oxopentyl 2-methylbenzoate
CID 78846435
tridecyl 2-methylbenzoate
CID 530568
propyl 2-methylbenzoate
CID 23432654
4-methylpentyl 2-amino-6-methylbenzoate
CID 63446716

Frequently Asked Questions

What is the IUPAC name of 4-methylpentyl 2-methylbenzoate?
The IUPAC name of 4-methylpentyl 2-methylbenzoate (CID 576918) is 4-methylpentyl 2-methylbenzoate.
What is the SMILES notation for 4-methylpentyl 2-methylbenzoate?
The canonical SMILES for 4-methylpentyl 2-methylbenzoate is Cc1ccccc1C(=O)OCCCC(C)C.
What is the InChIKey of 4-methylpentyl 2-methylbenzoate?
The InChIKey is UWJCLBLJIQWOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-11(2)7-6-10-16-14(15)13-9-5-4-8-12(13)3/h4-5,8-9,11H,6-7,10H2,1-3H3.
What are the key properties of 4-methylpentyl 2-methylbenzoate?
4-methylpentyl 2-methylbenzoate has a molecular weight of 220.31 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl 2-methylbenzoate is sourced from PubChem (CID 576918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).