(2-methylphenyl) 4-methylpentanoate

C13H18O2 — CID 78776879

IUPAC(2-methylphenyl) 4-methylpentanoate
SMILESCc1ccccc1OC(=O)CCC(C)C
InChIInChI=1S/C13H18O2/c1-10(2)8-9-13(14)15-12-7-5-4-6-11(12)3/h4-7,10H,8-9H2,1-3H3
InChIKeyCFMCUCURMLWFBF-UHFFFAOYSA-N
MW206.29 g/mol
LogP3.34
Rot. Bonds4

About (2-methylphenyl) 4-methylpentanoate

(2-methylphenyl) 4-methylpentanoate (PubChem CID 78776879) has the molecular formula C13H18O2 and a molecular weight of 206.29 g/mol. Its IUPAC name is (2-methylphenyl) 4-methylpentanoate.

Molecular Properties

Compound Name(2-methylphenyl) 4-methylpentanoate
PubChem CID78776879
Molecular FormulaC13H18O2
Molecular Weight206.29 g/mol
Exact Mass206.13
IUPAC Name(2-methylphenyl) 4-methylpentanoate
SMILESCc1ccccc1OC(=O)CCC(C)C
InChIInChI=1S/C13H18O2/c1-10(2)8-9-13(14)15-12-7-5-4-6-11(12)3/h4-7,10H,8-9H2,1-3H3
InChIKeyCFMCUCURMLWFBF-UHFFFAOYSA-N
XLogP3.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[3-methyl-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate
CID 90024465
(2-methylphenyl) 3-sulfanylbutanoate
CID 118306824
[4-methyl-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate
CID 90032433
5-O-heptan-2-yl 1-O-(2-methylphenyl) pentanedioate
CID 91707193
[2-(4-methylpentanoyloxy)-3-phenoxyphenyl] 4-methylpentanoate
CID 90025074
1-O-(2-methylphenyl) 5-O-(2,4,6-trichlorophenyl) pentanedioate
CID 91733488
(2-methylphenyl) 3,3-dimethylbutanoate
CID 78776850
(2-acetyloxyphenyl) 5-methylhexanoate
CID 90024493
(3-methylphenyl) 4-methylpentanoate
CID 78776851
(2-methylphenyl) 2-methylpentanoate
CID 68905872
1-O-(4-methylpentyl) 4-O-(2-methylphenyl) (E)-but-2-enedioate
CID 91698701
1-O-(3-chlorophenyl) 5-O-(2-methylphenyl) pentanedioate
CID 91733443

Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl) 4-methylpentanoate?
The IUPAC name of (2-methylphenyl) 4-methylpentanoate (CID 78776879) is (2-methylphenyl) 4-methylpentanoate.
What is the SMILES notation for (2-methylphenyl) 4-methylpentanoate?
The canonical SMILES for (2-methylphenyl) 4-methylpentanoate is Cc1ccccc1OC(=O)CCC(C)C.
What is the InChIKey of (2-methylphenyl) 4-methylpentanoate?
The InChIKey is CFMCUCURMLWFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-10(2)8-9-13(14)15-12-7-5-4-6-11(12)3/h4-7,10H,8-9H2,1-3H3.
What are the key properties of (2-methylphenyl) 4-methylpentanoate?
(2-methylphenyl) 4-methylpentanoate has a molecular weight of 206.29 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl) 4-methylpentanoate is sourced from PubChem (CID 78776879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).