3-(2-ethyl-4,5-dimethoxyphenyl)-2-methylpropanoic acid

C14H20O4 — CID 117384067

IUPAC3-(2-ethyl-4,5-dimethoxyphenyl)-2-methylpropanoic acid
SMILESCCc1cc(OC)c(OC)cc1CC(C)C(=O)O
InChIInChI=1S/C14H20O4/c1-5-10-7-12(17-3)13(18-4)8-11(10)6-9(2)14(15)16/h7-9H,5-6H2,1-4H3,(H,15,16)
InChIKeyPKWAQNQKFNVQEV-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.53
Rot. Bonds6

About 3-(2-ethyl-4,5-dimethoxyphenyl)-2-methylpropanoic acid

3-(2-ethyl-4,5-dimethoxyphenyl)-2-methylpropanoic acid (PubChem CID 117384067) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 3-(2-ethyl-4,5-dimethoxyphenyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(2-ethyl-4,5-dimethoxyphenyl)-2-methylpropanoic acid
PubChem CID117384067
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name3-(2-ethyl-4,5-dimethoxyphenyl)-2-methylpropanoic acid
SMILESCCc1cc(OC)c(OC)cc1CC(C)C(=O)O
InChIInChI=1S/C14H20O4/c1-5-10-7-12(17-3)13(18-4)8-11(10)6-9(2)14(15)16/h7-9H,5-6H2,1-4H3,(H,15,16)
InChIKeyPKWAQNQKFNVQEV-UHFFFAOYSA-N
XLogP2.53
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(1-fluoroethyl)-4,5-dimethoxyphenyl]-2-methylpropanoic acid
CID 117428925
3-(2,4-difluoro-3,5-dimethoxyphenyl)-2-methylpropanoic acid
CID 117404338
3-(2-hydroxy-5-methoxy-4-methylphenyl)-2-methylpropanoic acid
CID 117321917
3-(4-hydroxy-5-methoxy-2-methylphenyl)-2-methylpropanoic acid
CID 105423407
3-(2-chloro-4-methoxy-5-propan-2-yloxyphenyl)-2-methylpropanoic acid
CID 117462501
3-(2-methoxy-4-methylphenyl)-2-methylpropanoic acid
CID 82611587
3-(2-hydroxy-3-methoxy-5-propan-2-ylphenyl)-2-methylpropanoic acid
CID 117384048
3-(5-chloro-2-hydroxy-3-methoxyphenyl)-2-methylpropanoic acid
CID 83899882
3-(2-ethyl-3-methoxyphenyl)-2-methylpropanoic acid
CID 117318250
3-(5-bromo-2,4-dimethoxyphenyl)-2-methylpropanoic acid
CID 117487959
(2S)-3-(2,3-dimethoxyphenyl)-2-methylpropanoic acid
CID 95001496
3-(5-chloro-3-methoxy-2-propan-2-ylphenyl)-2-methylpropanoic acid
CID 117430045

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethyl-4,5-dimethoxyphenyl)-2-methylpropanoic acid?
The IUPAC name of 3-(2-ethyl-4,5-dimethoxyphenyl)-2-methylpropanoic acid (CID 117384067) is 3-(2-ethyl-4,5-dimethoxyphenyl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(2-ethyl-4,5-dimethoxyphenyl)-2-methylpropanoic acid?
The canonical SMILES for 3-(2-ethyl-4,5-dimethoxyphenyl)-2-methylpropanoic acid is CCc1cc(OC)c(OC)cc1CC(C)C(=O)O.
What is the InChIKey of 3-(2-ethyl-4,5-dimethoxyphenyl)-2-methylpropanoic acid?
The InChIKey is PKWAQNQKFNVQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-5-10-7-12(17-3)13(18-4)8-11(10)6-9(2)14(15)16/h7-9H,5-6H2,1-4H3,(H,15,16).
What are the key properties of 3-(2-ethyl-4,5-dimethoxyphenyl)-2-methylpropanoic acid?
3-(2-ethyl-4,5-dimethoxyphenyl)-2-methylpropanoic acid has a molecular weight of 252.31 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethyl-4,5-dimethoxyphenyl)-2-methylpropanoic acid is sourced from PubChem (CID 117384067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).