(2-methylphenyl) 2-methylpentanoate

C13H18O2 — CID 68905872

IUPAC(2-methylphenyl) 2-methylpentanoate
SMILESCCCC(C)C(=O)Oc1ccccc1C
InChIInChI=1S/C13H18O2/c1-4-7-11(3)13(14)15-12-9-6-5-8-10(12)2/h5-6,8-9,11H,4,7H2,1-3H3
InChIKeyGHQIQIAGSXPLDX-UHFFFAOYSA-N
MW206.29 g/mol
LogP3.34
Rot. Bonds4

About (2-methylphenyl) 2-methylpentanoate

(2-methylphenyl) 2-methylpentanoate (PubChem CID 68905872) has the molecular formula C13H18O2 and a molecular weight of 206.29 g/mol. Its IUPAC name is (2-methylphenyl) 2-methylpentanoate.

Molecular Properties

Compound Name(2-methylphenyl) 2-methylpentanoate
PubChem CID68905872
Molecular FormulaC13H18O2
Molecular Weight206.29 g/mol
Exact Mass206.13
IUPAC Name(2-methylphenyl) 2-methylpentanoate
SMILESCCCC(C)C(=O)Oc1ccccc1C
InChIInChI=1S/C13H18O2/c1-4-7-11(3)13(14)15-12-9-6-5-8-10(12)2/h5-6,8-9,11H,4,7H2,1-3H3
InChIKeyGHQIQIAGSXPLDX-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

(2-fluorophenyl) 2-methylpentanoate
CID 78777060
(2-methylphenyl) 2-ethylbutanoate
CID 78776856
(2-propanoyloxyphenyl) 2-methylhexanoate
CID 90025005
(2-methylphenyl) 4-methylpentanoate
CID 78776879
1-O-ethyl 2-O-(2-methylphenyl) oxalate
CID 6422111
(2-pentanoyloxyphenyl) 2-methylnonanoate
CID 90024209
(2-methoxyphenyl)methyl 2-methylpentanoate
CID 78842249
(2-methylphenyl) 3-sulfanylbutanoate
CID 118306824
(2-propanoyloxyphenyl) 2-methylbutanoate
CID 90024366
5-O-heptan-2-yl 1-O-(2-methylphenyl) pentanedioate
CID 91707193
2-(2-methyloctanoyloxy)benzenesulfonic acid
CID 22639146
(2-ethoxyphenyl) 2-methylbutanoate
CID 118040361

Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl) 2-methylpentanoate?
The IUPAC name of (2-methylphenyl) 2-methylpentanoate (CID 68905872) is (2-methylphenyl) 2-methylpentanoate.
What is the SMILES notation for (2-methylphenyl) 2-methylpentanoate?
The canonical SMILES for (2-methylphenyl) 2-methylpentanoate is CCCC(C)C(=O)Oc1ccccc1C.
What is the InChIKey of (2-methylphenyl) 2-methylpentanoate?
The InChIKey is GHQIQIAGSXPLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-4-7-11(3)13(14)15-12-9-6-5-8-10(12)2/h5-6,8-9,11H,4,7H2,1-3H3.
What are the key properties of (2-methylphenyl) 2-methylpentanoate?
(2-methylphenyl) 2-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) 2-methylpentanoate is sourced from PubChem (CID 68905872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).