[3-methyl-5-(2-methylpropyl)phenyl] acetate

C13H18O2 — CID 118269385

IUPAC[3-methyl-5-(2-methylpropyl)phenyl] acetate
SMILESCC(=O)Oc1cc(C)cc(CC(C)C)c1
InChIInChI=1S/C13H18O2/c1-9(2)5-12-6-10(3)7-13(8-12)15-11(4)14/h6-9H,5H2,1-4H3
InChIKeyIQSHKSLUFSOGDI-UHFFFAOYSA-N
MW206.28 g/mol
LogP3.12
Rot. Bonds3

About [3-methyl-5-(2-methylpropyl)phenyl] acetate

[3-methyl-5-(2-methylpropyl)phenyl] acetate (PubChem CID 118269385) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is [3-methyl-5-(2-methylpropyl)phenyl] acetate.

Molecular Properties

Compound Name[3-methyl-5-(2-methylpropyl)phenyl] acetate
PubChem CID118269385
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name[3-methyl-5-(2-methylpropyl)phenyl] acetate
SMILESCC(=O)Oc1cc(C)cc(CC(C)C)c1
InChIInChI=1S/C13H18O2/c1-9(2)5-12-6-10(3)7-13(8-12)15-11(4)14/h6-9H,5H2,1-4H3
InChIKeyIQSHKSLUFSOGDI-UHFFFAOYSA-N
XLogP3.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 53.12
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-5-(2-methylpropyl)phenyl] prop-2-enoate
CID 121334762
methyl 3-methyl-5-(2-methylpropyl)benzoate
CID 118269257
[4-[(E)-2-(3-acetyloxy-5-methylphenyl)ethenyl]phenyl] acetate
CID 59301729
(4-butan-2-yl-3,5-dimethylphenyl) acetate
CID 158728022
3-methyl-5-(2-methylpropyl)aniline
CID 107579541
2-bromo-1-(3,5-dimethylphenyl)-4-methylpentan-3-one
CID 62394990
(3,5-dimethylphenyl) N-propan-2-ylcarbamate
CID 54452790
[3-[(3-hydroxyphenyl)methyl]-5-methylphenyl] 2-methylpropanoate
CID 142254623
[2-(2-methylpropyl)-1-benzofuran-5-yl] acetate
CID 70250280
(2,6-diethyl-4-methylphenyl) acetate
CID 68505166
[3-acetyloxy-5-[(2R,8R)-2,8-diacetyloxytridecyl]phenyl] acetate
CID 162845507
[4-(2-methylpropyl)phenyl] 2-oxopropanoate
CID 67882430

Frequently Asked Questions

What is the IUPAC name of [3-methyl-5-(2-methylpropyl)phenyl] acetate?
The IUPAC name of [3-methyl-5-(2-methylpropyl)phenyl] acetate (CID 118269385) is [3-methyl-5-(2-methylpropyl)phenyl] acetate.
What is the SMILES notation for [3-methyl-5-(2-methylpropyl)phenyl] acetate?
The canonical SMILES for [3-methyl-5-(2-methylpropyl)phenyl] acetate is CC(=O)Oc1cc(C)cc(CC(C)C)c1.
What is the InChIKey of [3-methyl-5-(2-methylpropyl)phenyl] acetate?
The InChIKey is IQSHKSLUFSOGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-9(2)5-12-6-10(3)7-13(8-12)15-11(4)14/h6-9H,5H2,1-4H3.
What are the key properties of [3-methyl-5-(2-methylpropyl)phenyl] acetate?
[3-methyl-5-(2-methylpropyl)phenyl] acetate has a molecular weight of 206.28 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-5-(2-methylpropyl)phenyl] acetate is sourced from PubChem (CID 118269385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).