3-[4-[(1-hydroxycyclopropyl)methyl]phenyl]-3-methylbutanoic acid

C15H20O3 — CID 115112942

IUPAC3-[4-[(1-hydroxycyclopropyl)methyl]phenyl]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)c1ccc(CC2(O)CC2)cc1
InChIInChI=1S/C15H20O3/c1-14(2,10-13(16)17)12-5-3-11(4-6-12)9-15(18)7-8-15/h3-6,18H,7-10H2,1-2H3,(H,16,17)
InChIKeyZDDZIZSXOBPOAY-UHFFFAOYSA-N
MW248.32 g/mol
LogP2.51
Rot. Bonds5

About 3-[4-[(1-hydroxycyclopropyl)methyl]phenyl]-3-methylbutanoic acid

3-[4-[(1-hydroxycyclopropyl)methyl]phenyl]-3-methylbutanoic acid (PubChem CID 115112942) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 3-[4-[(1-hydroxycyclopropyl)methyl]phenyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[4-[(1-hydroxycyclopropyl)methyl]phenyl]-3-methylbutanoic acid
PubChem CID115112942
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name3-[4-[(1-hydroxycyclopropyl)methyl]phenyl]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)c1ccc(CC2(O)CC2)cc1
InChIInChI=1S/C15H20O3/c1-14(2,10-13(16)17)12-5-3-11(4-6-12)9-15(18)7-8-15/h3-6,18H,7-10H2,1-2H3,(H,16,17)
InChIKeyZDDZIZSXOBPOAY-UHFFFAOYSA-N
XLogP2.51
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[4-(1,1-difluoroethyl)phenyl]methyl]cyclopropan-1-ol
CID 117302989
3-[4-(2-hydroxyethyl)phenyl]-3-methylbutanoic acid
CID 115112927
3-methyl-3-[4-(2-methylpropyl)phenyl]butanoic acid
CID 79019407
1-[(4-tert-butylphenyl)methyl]cycloheptan-1-ol
CID 65147243
3-[4-(1-azabicyclo[2.2.2]octan-4-yl)phenyl]-3-methylbutanoic acid
CID 117464022
1-[[4-(2,2-difluoropropyl)phenyl]methyl]cyclopropan-1-ol
CID 117325494
4-[(4-tert-butylphenyl)methyl]-1-methylpiperidin-4-ol
CID 65146689
3-[4-(1-ethoxycarbonylcyclopropanecarbonyl)phenyl]-3-methylbutanoic acid
CID 69414789
3-(4-cyanophenyl)-3-methylbutanoic acid
CID 71620536
3-(4-cyclopentylphenyl)-3-methylbutanoic acid
CID 117368480
3-[3-[(1-methoxycyclopropyl)methyl]phenyl]-3-methylbutanoic acid
CID 115112941
3-[4-(2,2-dimethylpropanoyloxy)phenyl]-3-methylbutanoic acid
CID 97036311

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1-hydroxycyclopropyl)methyl]phenyl]-3-methylbutanoic acid?
The IUPAC name of 3-[4-[(1-hydroxycyclopropyl)methyl]phenyl]-3-methylbutanoic acid (CID 115112942) is 3-[4-[(1-hydroxycyclopropyl)methyl]phenyl]-3-methylbutanoic acid.
What is the SMILES notation for 3-[4-[(1-hydroxycyclopropyl)methyl]phenyl]-3-methylbutanoic acid?
The canonical SMILES for 3-[4-[(1-hydroxycyclopropyl)methyl]phenyl]-3-methylbutanoic acid is CC(C)(CC(=O)O)c1ccc(CC2(O)CC2)cc1.
What is the InChIKey of 3-[4-[(1-hydroxycyclopropyl)methyl]phenyl]-3-methylbutanoic acid?
The InChIKey is ZDDZIZSXOBPOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-14(2,10-13(16)17)12-5-3-11(4-6-12)9-15(18)7-8-15/h3-6,18H,7-10H2,1-2H3,(H,16,17).
What are the key properties of 3-[4-[(1-hydroxycyclopropyl)methyl]phenyl]-3-methylbutanoic acid?
3-[4-[(1-hydroxycyclopropyl)methyl]phenyl]-3-methylbutanoic acid has a molecular weight of 248.32 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1-hydroxycyclopropyl)methyl]phenyl]-3-methylbutanoic acid is sourced from PubChem (CID 115112942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).