[3-methyl-2-(2-methyl-4-oxopentan-2-yl)phenyl] formate

C14H18O3 — CID 170949266

IUPAC[3-methyl-2-(2-methyl-4-oxopentan-2-yl)phenyl] formate
SMILESCC(=O)CC(C)(C)c1c(C)cccc1OC=O
InChIInChI=1S/C14H18O3/c1-10-6-5-7-12(17-9-15)13(10)14(3,4)8-11(2)16/h5-7,9H,8H2,1-4H3
InChIKeyWYFUVTSMACGRHZ-UHFFFAOYSA-N
MW234.29 g/mol
LogP2.79
Rot. Bonds5

About [3-methyl-2-(2-methyl-4-oxopentan-2-yl)phenyl] formate

[3-methyl-2-(2-methyl-4-oxopentan-2-yl)phenyl] formate (PubChem CID 170949266) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is [3-methyl-2-(2-methyl-4-oxopentan-2-yl)phenyl] formate.

Molecular Properties

Compound Name[3-methyl-2-(2-methyl-4-oxopentan-2-yl)phenyl] formate
PubChem CID170949266
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name[3-methyl-2-(2-methyl-4-oxopentan-2-yl)phenyl] formate
SMILESCC(=O)CC(C)(C)c1c(C)cccc1OC=O
InChIInChI=1S/C14H18O3/c1-10-6-5-7-12(17-9-15)13(10)14(3,4)8-11(2)16/h5-7,9H,8H2,1-4H3
InChIKeyWYFUVTSMACGRHZ-UHFFFAOYSA-N
XLogP2.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Thymyl formate
CID 56597779
5-Methoxy-2-tetralone
CID 259194
2-Propanone, 1-(2,5-dimethoxyphenyl)-
CID 268577
4-(4-Methoxy-2-methylphenyl)butanoic acid
CID 237621
3-(2-Methoxyphenyl)propanal
CID 266744
1-(3-Methoxyphenyl)acetone
CID 76410
5-Methoxy-1-methyl-2-tetralone
CID 260391
8-Methoxy-2-tetralone
CID 4136021
4,4,7,8-Tetramethyl-2-chromanone
CID 605169
Methyl 3-(3-methoxyphenyl)propanoate
CID 12518664
3-Methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-one
CID 10559574
2-(3-Methoxyphenyl)-2-methylpropanoic acid
CID 10821634

Frequently Asked Questions

What is the IUPAC name of [3-methyl-2-(2-methyl-4-oxopentan-2-yl)phenyl] formate?
The IUPAC name of [3-methyl-2-(2-methyl-4-oxopentan-2-yl)phenyl] formate (CID 170949266) is [3-methyl-2-(2-methyl-4-oxopentan-2-yl)phenyl] formate.
What is the SMILES notation for [3-methyl-2-(2-methyl-4-oxopentan-2-yl)phenyl] formate?
The canonical SMILES for [3-methyl-2-(2-methyl-4-oxopentan-2-yl)phenyl] formate is CC(=O)CC(C)(C)c1c(C)cccc1OC=O.
What is the InChIKey of [3-methyl-2-(2-methyl-4-oxopentan-2-yl)phenyl] formate?
The InChIKey is WYFUVTSMACGRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-10-6-5-7-12(17-9-15)13(10)14(3,4)8-11(2)16/h5-7,9H,8H2,1-4H3.
What are the key properties of [3-methyl-2-(2-methyl-4-oxopentan-2-yl)phenyl] formate?
[3-methyl-2-(2-methyl-4-oxopentan-2-yl)phenyl] formate has a molecular weight of 234.29 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-2-(2-methyl-4-oxopentan-2-yl)phenyl] formate is sourced from PubChem (CID 170949266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).