(3-methylphenyl) 4-methylpentanoate

C13H18O2 — CID 78776851

IUPAC(3-methylphenyl) 4-methylpentanoate
SMILESCc1cccc(OC(=O)CCC(C)C)c1
InChIInChI=1S/C13H18O2/c1-10(2)7-8-13(14)15-12-6-4-5-11(3)9-12/h4-6,9-10H,7-8H2,1-3H3
InChIKeyVGRGDFGHJNUZOT-UHFFFAOYSA-N
MW206.29 g/mol
LogP3.34
Rot. Bonds4

About (3-methylphenyl) 4-methylpentanoate

(3-methylphenyl) 4-methylpentanoate (PubChem CID 78776851) has the molecular formula C13H18O2 and a molecular weight of 206.29 g/mol. Its IUPAC name is (3-methylphenyl) 4-methylpentanoate.

Molecular Properties

Compound Name(3-methylphenyl) 4-methylpentanoate
PubChem CID78776851
Molecular FormulaC13H18O2
Molecular Weight206.29 g/mol
Exact Mass206.13
IUPAC Name(3-methylphenyl) 4-methylpentanoate
SMILESCc1cccc(OC(=O)CCC(C)C)c1
InChIInChI=1S/C13H18O2/c1-10(2)7-8-13(14)15-12-6-4-5-11(3)9-12/h4-6,9-10H,7-8H2,1-3H3
InChIKeyVGRGDFGHJNUZOT-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

bis(3-methylphenyl) pentanedioate
CID 70246036
(3-methylphenyl) 3-aminopropanoate
CID 82111471
1-O-ethyl 4-O-(3-methylphenyl) butanedioate
CID 91702415
[4-methyl-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate
CID 90032433
(3-methylphenyl) 11-bromoundecanoate
CID 15852167
(3-methylphenyl) 3-ethylsulfanylpropanoate
CID 78886604
(3,5-dihydroxyphenyl) 4-methylpentanoate
CID 175149817
(4-methoxyphenyl) 4-methylpentanoate
CID 78780467
(2-methylphenyl) 4-methylpentanoate
CID 78776879
[3-(6-hydroxyheptanoyloxy)phenyl] 6-hydroxyheptanoate
CID 141408328
[3-methyl-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate
CID 90024465
(3-methylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate
CID 2072416

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl) 4-methylpentanoate?
The IUPAC name of (3-methylphenyl) 4-methylpentanoate (CID 78776851) is (3-methylphenyl) 4-methylpentanoate.
What is the SMILES notation for (3-methylphenyl) 4-methylpentanoate?
The canonical SMILES for (3-methylphenyl) 4-methylpentanoate is Cc1cccc(OC(=O)CCC(C)C)c1.
What is the InChIKey of (3-methylphenyl) 4-methylpentanoate?
The InChIKey is VGRGDFGHJNUZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-10(2)7-8-13(14)15-12-6-4-5-11(3)9-12/h4-6,9-10H,7-8H2,1-3H3.
What are the key properties of (3-methylphenyl) 4-methylpentanoate?
(3-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 (3-methylphenyl) 4-methylpentanoate is sourced from PubChem (CID 78776851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).