1-[(3,4-dimethoxyphenyl)methyl]cyclobutane-1-carboxylic acid

C14H18O4 — CID 79424763

IUPAC1-[(3,4-dimethoxyphenyl)methyl]cyclobutane-1-carboxylic acid
SMILESCOc1ccc(CC2(C(=O)O)CCC2)cc1OC
InChIInChI=1S/C14H18O4/c1-17-11-5-4-10(8-12(11)18-2)9-14(13(15)16)6-3-7-14/h4-5,8H,3,6-7,9H2,1-2H3,(H,15,16)
InChIKeyNMCHQWYSUUEDEO-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.50
Rot. Bonds5

About 1-[(3,4-dimethoxyphenyl)methyl]cyclobutane-1-carboxylic acid

1-[(3,4-dimethoxyphenyl)methyl]cyclobutane-1-carboxylic acid (PubChem CID 79424763) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]cyclobutane-1-carboxylic acid
PubChem CID79424763
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]cyclobutane-1-carboxylic acid
SMILESCOc1ccc(CC2(C(=O)O)CCC2)cc1OC
InChIInChI=1S/C14H18O4/c1-17-11-5-4-10(8-12(11)18-2)9-14(13(15)16)6-3-7-14/h4-5,8H,3,6-7,9H2,1-2H3,(H,15,16)
InChIKeyNMCHQWYSUUEDEO-UHFFFAOYSA-N
XLogP2.50
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-ethyl-4-methoxyphenyl)methyl]cyclopentane-1-carboxylic acid
CID 82090827
1-[(4,5-dimethoxy-2-methylphenyl)methyl]cyclobutane-1-carboxylic acid
CID 116929511
1-[(4-methoxyphenyl)methyl]cyclohexane-1-carboxylic acid
CID 22660130
methyl 1-[(3-ethyl-4-methoxyphenyl)methyl]cyclobutane-1-carboxylate
CID 116929708
1-[(3-methoxyphenyl)methyl]cyclooctane-1-carboxylic acid
CID 80611133
1-[(2-methoxy-5-methylphenyl)methyl]cyclooctane-1-carboxylic acid
CID 80609485
3-[(4-methoxy-3-methylphenyl)methyl]oxetane-3-carboxylic acid
CID 116930073
1-[(3-bromo-4-methoxyphenyl)methyl]-3-ethylcyclohexane-1-carboxylic acid
CID 65403118
N-[1-[(3,4-dimethoxyphenyl)methyl]cyclobutyl]formamide
CID 135313535
1-(aminomethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]cyclobutane-1-carboxamide
CID 80587959
1-[(4-bromo-3-phenylmethoxyphenyl)methyl]cyclobutane-1-carboxylic acid
CID 135313696
1-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)cyclopentane-1-carboxylic acid
CID 82300658

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]cyclobutane-1-carboxylic acid (CID 79424763) is 1-[(3,4-dimethoxyphenyl)methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]cyclobutane-1-carboxylic acid is COc1ccc(CC2(C(=O)O)CCC2)cc1OC.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]cyclobutane-1-carboxylic acid?
The InChIKey is NMCHQWYSUUEDEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-17-11-5-4-10(8-12(11)18-2)9-14(13(15)16)6-3-7-14/h4-5,8H,3,6-7,9H2,1-2H3,(H,15,16).
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]cyclobutane-1-carboxylic acid?
1-[(3,4-dimethoxyphenyl)methyl]cyclobutane-1-carboxylic acid has a molecular weight of 250.29 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 79424763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).