1-methyl-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylic acid

C14H18O5 — CID 82122753

IUPAC1-methyl-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylic acid
SMILESCOc1cc(C2CC2(C)C(=O)O)cc(OC)c1OC
InChIInChI=1S/C14H18O5/c1-14(13(15)16)7-9(14)8-5-10(17-2)12(19-4)11(6-8)18-3/h5-6,9H,7H2,1-4H3,(H,15,16)
InChIKeyBRYSJBXOVCUBGU-UHFFFAOYSA-N
MW266.29 g/mol
LogP2.29
Rot. Bonds5

About 1-methyl-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylic acid

1-methyl-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylic acid (PubChem CID 82122753) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is 1-methyl-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-methyl-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylic acid
PubChem CID82122753
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Name1-methyl-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylic acid
SMILESCOc1cc(C2CC2(C)C(=O)O)cc(OC)c1OC
InChIInChI=1S/C14H18O5/c1-14(13(15)16)7-9(14)8-5-10(17-2)12(19-4)11(6-8)18-3/h5-6,9H,7H2,1-4H3,(H,15,16)
InChIKeyBRYSJBXOVCUBGU-UHFFFAOYSA-N
XLogP2.29
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-methoxyphenyl)carbamoyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylic acid
CID 86302896
dimethyl (1S,2S,3R,4R)-3,4-bis(3,4,5-trimethoxyphenyl)cyclobutane-1,2-dicarboxylate
CID 122215201
cis-(1S,2R)-1-(hydroxymethyl)-N-[(4-methylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxamide
CID 71562997
trans-(1R,2R)-1-(hydroxymethyl)-N-[(4-methylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxamide
CID 71562999
[2,5-bis(3,4,5-trimethoxyphenyl)cyclopentyl] acetate
CID 19887993
1-[(3,4,5-trimethoxyphenyl)methyl]cyclopropane-1-carboxylic acid
CID 94277738
cis-(1R,2R)-1-amino-2-(3,4-dimethoxyphenyl)cyclopropane-1-carboxylic acid
CID 95002452
trans-(3R,5R)-1-hydroxy-3,4,5-tris[(3,4,5-trimethoxybenzoyl)oxy]cyclohexane-1-carboxylic acid
CID 172869856
(2S,3R)-5-oxo-2-(3,4,5-trimethoxyphenyl)oxolane-3-carboxylic acid
CID 97034964
(2R,3S)-5-oxo-2-(3,4,5-trimethoxyphenyl)oxolane-3-carboxylic acid
CID 97034967
trans-(1S,2R)-1-methyl-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
CID 165456562
2-amino-2-(3,4,5-trimethoxyphenyl)acetic acid
CID 5100265

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-methyl-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylic acid (CID 82122753) is 1-methyl-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-methyl-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-methyl-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylic acid is COc1cc(C2CC2(C)C(=O)O)cc(OC)c1OC.
What is the InChIKey of 1-methyl-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylic acid?
The InChIKey is BRYSJBXOVCUBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5/c1-14(13(15)16)7-9(14)8-5-10(17-2)12(19-4)11(6-8)18-3/h5-6,9H,7H2,1-4H3,(H,15,16).
What are the key properties of 1-methyl-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylic acid?
1-methyl-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylic acid has a molecular weight of 266.29 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 82122753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).