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

C14H18O5 — CID 94277738

IUPAC1-[(3,4,5-trimethoxyphenyl)methyl]cyclopropane-1-carboxylic acid
SMILESCOc1cc(CC2(C(=O)O)CC2)cc(OC)c1OC
InChIInChI=1S/C14H18O5/c1-17-10-6-9(7-11(18-2)12(10)19-3)8-14(4-5-14)13(15)16/h6-7H,4-5,8H2,1-3H3,(H,15,16)
InChIKeyHSMQFVUQBNMRAZ-UHFFFAOYSA-N
MW266.29 g/mol
LogP2.12
Rot. Bonds6

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

1-[(3,4,5-trimethoxyphenyl)methyl]cyclopropane-1-carboxylic acid (PubChem CID 94277738) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is 1-[(3,4,5-trimethoxyphenyl)methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(3,4,5-trimethoxyphenyl)methyl]cyclopropane-1-carboxylic acid
PubChem CID94277738
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Name1-[(3,4,5-trimethoxyphenyl)methyl]cyclopropane-1-carboxylic acid
SMILESCOc1cc(CC2(C(=O)O)CC2)cc(OC)c1OC
InChIInChI=1S/C14H18O5/c1-17-10-6-9(7-11(18-2)12(10)19-3)8-14(4-5-14)13(15)16/h6-7H,4-5,8H2,1-3H3,(H,15,16)
InChIKeyHSMQFVUQBNMRAZ-UHFFFAOYSA-N
XLogP2.12
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3,4-dimethoxyphenyl)methyl]cyclobutane-1-carboxylic acid
CID 79424763
[1-[(3,4,5-trimethoxyphenyl)methyl]cyclobutyl]methanol
CID 116929645
1-[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl]cyclohexane-1-carboxylic acid
CID 24535570
1-[(3-methoxyphenyl)methyl]cyclooctane-1-carboxylic acid
CID 80611133
1-[5-(fluoromethyl)-2,3-dimethoxyphenyl]cyclobutane-1-carboxylic acid
CID 117424265
3-(3,4,5-trimethoxyphenyl)propanoyl chloride
CID 14650097
1-[(4,5-dimethoxy-2-methylphenyl)methyl]cyclobutane-1-carboxylic acid
CID 116929511
1-[5-(fluoromethyl)-2,3-dimethoxyphenyl]cyclohexane-1-carboxylic acid
CID 117477555
2-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]butanoic acid
CID 82111127
2-(3,4,5-trimethoxyphenyl)ethyl acetate
CID 151337220
[1-[(3,4,5-trimethoxyphenyl)methylamino]cyclopropyl]methanol
CID 115762979
1-[(3,4,5-trimethoxyphenyl)methyl]cyclobutane-1-carbonitrile
CID 116929250

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4,5-trimethoxyphenyl)methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[(3,4,5-trimethoxyphenyl)methyl]cyclopropane-1-carboxylic acid (CID 94277738) is 1-[(3,4,5-trimethoxyphenyl)methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[(3,4,5-trimethoxyphenyl)methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[(3,4,5-trimethoxyphenyl)methyl]cyclopropane-1-carboxylic acid is COc1cc(CC2(C(=O)O)CC2)cc(OC)c1OC.
What is the InChIKey of 1-[(3,4,5-trimethoxyphenyl)methyl]cyclopropane-1-carboxylic acid?
The InChIKey is HSMQFVUQBNMRAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5/c1-17-10-6-9(7-11(18-2)12(10)19-3)8-14(4-5-14)13(15)16/h6-7H,4-5,8H2,1-3H3,(H,15,16).
What are the key properties of 1-[(3,4,5-trimethoxyphenyl)methyl]cyclopropane-1-carboxylic acid?
1-[(3,4,5-trimethoxyphenyl)methyl]cyclopropane-1-carboxylic acid has a molecular weight of 266.29 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4,5-trimethoxyphenyl)methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 94277738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).