3-[3-[1-(hydroxymethyl)cyclopropyl]phenyl]-2-methylpropanoic acid

C14H18O3 — CID 115112846

IUPAC3-[3-[1-(hydroxymethyl)cyclopropyl]phenyl]-2-methylpropanoic acid
SMILESCC(Cc1cccc(C2(CO)CC2)c1)C(=O)O
InChIInChI=1S/C14H18O3/c1-10(13(16)17)7-11-3-2-4-12(8-11)14(9-15)5-6-14/h2-4,8,10,15H,5-7,9H2,1H3,(H,16,17)
InChIKeyGMQOHWMCBHXYAM-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.97
Rot. Bonds5

About 3-[3-[1-(hydroxymethyl)cyclopropyl]phenyl]-2-methylpropanoic acid

3-[3-[1-(hydroxymethyl)cyclopropyl]phenyl]-2-methylpropanoic acid (PubChem CID 115112846) has the molecular formula C14H18O3 and a molecular weight of 234.30 g/mol. Its IUPAC name is 3-[3-[1-(hydroxymethyl)cyclopropyl]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[3-[1-(hydroxymethyl)cyclopropyl]phenyl]-2-methylpropanoic acid
PubChem CID115112846
Molecular FormulaC14H18O3
Molecular Weight234.30 g/mol
Exact Mass234.13
IUPAC Name3-[3-[1-(hydroxymethyl)cyclopropyl]phenyl]-2-methylpropanoic acid
SMILESCC(Cc1cccc(C2(CO)CC2)c1)C(=O)O
InChIInChI=1S/C14H18O3/c1-10(13(16)17)7-11-3-2-4-12(8-11)14(9-15)5-6-14/h2-4,8,10,15H,5-7,9H2,1H3,(H,16,17)
InChIKeyGMQOHWMCBHXYAM-UHFFFAOYSA-N
XLogP1.97
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[3-(2-hydroxyethyl)phenyl]-2-methylpropanoic acid
CID 115112810
3-(3-aminophenyl)-2-methylpropanoic acid
CID 66894775
3-[3-[1-(hydroxymethyl)cyclopropyl]phenyl]propan-1-ol
CID 117117625
calcium 2-methyl-3-phenylpropanoic acid
CID 51348696
ethane;2-methyl-3-phenylpropanoic acid
CID 90856303
2-[1-[3-[1-(hydroxymethyl)cyclopropyl]phenyl]cyclopropyl]acetic acid
CID 117107682
(2R)-3-(3-chlorophenyl)-2-methylpropanoic acid;molecular fluorine
CID 167711983
(2R)-3-(3-methoxyphenyl)-2-methylpropanoic acid
CID 42327175
[1-(3-methylphenyl)cyclopropyl]methanol
CID 55253193
3-[3-(2,2-difluoropropyl)phenyl]-2-methylpropanoic acid
CID 84703295
CID 67530586
CID 67530586
3-(2,2-dimethyl-1,3-dihydroinden-5-yl)-2-methylpropanoic acid
CID 132513681

Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-(hydroxymethyl)cyclopropyl]phenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[3-[1-(hydroxymethyl)cyclopropyl]phenyl]-2-methylpropanoic acid (CID 115112846) is 3-[3-[1-(hydroxymethyl)cyclopropyl]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[3-[1-(hydroxymethyl)cyclopropyl]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[3-[1-(hydroxymethyl)cyclopropyl]phenyl]-2-methylpropanoic acid is CC(Cc1cccc(C2(CO)CC2)c1)C(=O)O.
What is the InChIKey of 3-[3-[1-(hydroxymethyl)cyclopropyl]phenyl]-2-methylpropanoic acid?
The InChIKey is GMQOHWMCBHXYAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-10(13(16)17)7-11-3-2-4-12(8-11)14(9-15)5-6-14/h2-4,8,10,15H,5-7,9H2,1H3,(H,16,17).
What are the key properties of 3-[3-[1-(hydroxymethyl)cyclopropyl]phenyl]-2-methylpropanoic acid?
3-[3-[1-(hydroxymethyl)cyclopropyl]phenyl]-2-methylpropanoic acid has a molecular weight of 234.30 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[1-(hydroxymethyl)cyclopropyl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 115112846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).