2-[2-(cyclopropylmethoxy)-3,5-dimethylphenyl]-2-oxoacetic acid

C14H16O4 — CID 117373340

IUPAC2-[2-(cyclopropylmethoxy)-3,5-dimethylphenyl]-2-oxoacetic acid
SMILESCc1cc(C)c(OCC2CC2)c(C(=O)C(=O)O)c1
InChIInChI=1S/C14H16O4/c1-8-5-9(2)13(18-7-10-3-4-10)11(6-8)12(15)14(16)17/h5-6,10H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyMHYSNFOGPNLFEB-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.36
Rot. Bonds5

About 2-[2-(cyclopropylmethoxy)-3,5-dimethylphenyl]-2-oxoacetic acid

2-[2-(cyclopropylmethoxy)-3,5-dimethylphenyl]-2-oxoacetic acid (PubChem CID 117373340) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is 2-[2-(cyclopropylmethoxy)-3,5-dimethylphenyl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[2-(cyclopropylmethoxy)-3,5-dimethylphenyl]-2-oxoacetic acid
PubChem CID117373340
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name2-[2-(cyclopropylmethoxy)-3,5-dimethylphenyl]-2-oxoacetic acid
SMILESCc1cc(C)c(OCC2CC2)c(C(=O)C(=O)O)c1
InChIInChI=1S/C14H16O4/c1-8-5-9(2)13(18-7-10-3-4-10)11(6-8)12(15)14(16)17/h5-6,10H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyMHYSNFOGPNLFEB-UHFFFAOYSA-N
XLogP2.36
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(cyclopropylmethoxy)-3,5-dimethylphenyl]methyl]hydroxylamine
CID 117316662
1-[3-chloro-2-(cyclopropylmethoxy)-5-methylphenyl]ethanone
CID 84700906
2-(cyclobutylmethoxy)-3,5-dimethylphenol
CID 84674450
1-[3-chloro-2-(cyclobutylmethoxy)-5-methylphenyl]ethanone
CID 117384912
4-(cyclohexylmethoxy)-3,5-dimethylbenzoic acid
CID 43117999
5-bromo-3-methyl-2-(oxan-4-ylmethoxy)benzoic acid
CID 112620882
4-[2-(cyclopropylmethoxy)-3,5-dimethylphenyl]piperidine
CID 117402856
2-[3-bromo-2-(cyclopropylmethoxy)-5-methylphenyl]propanoic acid
CID 117498299
3-[3-chloro-2-(cyclopropylmethoxy)-5-methylphenyl]propanoic acid
CID 117425357
1-[[2-(cyclobutylmethoxy)-3,5-dimethylphenyl]methyl]cyclopropan-1-ol
CID 117405442
ethyl 2-[2-(cyclopropylmethoxy)-3,4-dimethylphenyl]-2-oxoacetate
CID 117442405
[4-(cyclobutylmethoxy)-3,5-dimethylphenyl]methanol
CID 65457601

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclopropylmethoxy)-3,5-dimethylphenyl]-2-oxoacetic acid?
The IUPAC name of 2-[2-(cyclopropylmethoxy)-3,5-dimethylphenyl]-2-oxoacetic acid (CID 117373340) is 2-[2-(cyclopropylmethoxy)-3,5-dimethylphenyl]-2-oxoacetic acid.
What is the SMILES notation for 2-[2-(cyclopropylmethoxy)-3,5-dimethylphenyl]-2-oxoacetic acid?
The canonical SMILES for 2-[2-(cyclopropylmethoxy)-3,5-dimethylphenyl]-2-oxoacetic acid is Cc1cc(C)c(OCC2CC2)c(C(=O)C(=O)O)c1.
What is the InChIKey of 2-[2-(cyclopropylmethoxy)-3,5-dimethylphenyl]-2-oxoacetic acid?
The InChIKey is MHYSNFOGPNLFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4/c1-8-5-9(2)13(18-7-10-3-4-10)11(6-8)12(15)14(16)17/h5-6,10H,3-4,7H2,1-2H3,(H,16,17).
What are the key properties of 2-[2-(cyclopropylmethoxy)-3,5-dimethylphenyl]-2-oxoacetic acid?
2-[2-(cyclopropylmethoxy)-3,5-dimethylphenyl]-2-oxoacetic acid has a molecular weight of 248.28 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclopropylmethoxy)-3,5-dimethylphenyl]-2-oxoacetic acid is sourced from PubChem (CID 117373340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).