3-cyclopropyl-3-hydroxy-3-[4-(2-methylpropyl)phenyl]propanoic acid

C16H22O3 — CID 112507671

IUPAC3-cyclopropyl-3-hydroxy-3-[4-(2-methylpropyl)phenyl]propanoic acid
SMILESCC(C)Cc1ccc(C(O)(CC(=O)O)C2CC2)cc1
InChIInChI=1S/C16H22O3/c1-11(2)9-12-3-5-13(6-4-12)16(19,10-15(17)18)14-7-8-14/h3-6,11,14,19H,7-10H2,1-2H3,(H,17,18)
InChIKeyNVBADZHMLLJUAJ-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.96
Rot. Bonds6

About 3-cyclopropyl-3-hydroxy-3-[4-(2-methylpropyl)phenyl]propanoic acid

3-cyclopropyl-3-hydroxy-3-[4-(2-methylpropyl)phenyl]propanoic acid (PubChem CID 112507671) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is 3-cyclopropyl-3-hydroxy-3-[4-(2-methylpropyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-hydroxy-3-[4-(2-methylpropyl)phenyl]propanoic acid
PubChem CID112507671
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name3-cyclopropyl-3-hydroxy-3-[4-(2-methylpropyl)phenyl]propanoic acid
SMILESCC(C)Cc1ccc(C(O)(CC(=O)O)C2CC2)cc1
InChIInChI=1S/C16H22O3/c1-11(2)9-12-3-5-13(6-4-12)16(19,10-15(17)18)14-7-8-14/h3-6,11,14,19H,7-10H2,1-2H3,(H,17,18)
InChIKeyNVBADZHMLLJUAJ-UHFFFAOYSA-N
XLogP2.96
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-3-[4-(2-methylpropyl)phenyl]butanoic acid
CID 79019407
1-[cyclopropyl(difluoro)methyl]-4-(2-methylpropyl)benzene
CID 116841647
3,3-dimethyl-5-[4-(2-methylpropyl)phenyl]pentanoic acid
CID 63535833
2-(cyclopentylamino)-2-[4-(2-methylpropyl)phenyl]propanoic acid
CID 61002706
2-[4-(2-methylpropyl)phenyl]butan-2-ol
CID 91656197
1-(2-iodopropan-2-yl)-4-(2-methylpropyl)benzene
CID 143199593
(2S)-2-[4-(2-methylpropyl)phenyl]pentan-2-ol
CID 97294137
2,2-difluoro-2-[4-(2-methylpropyl)phenyl]acetaldehyde
CID 105465847
4-(2-methylpropyl)phenol;propanoic acid
CID 174874916
3,3-dibromo-2-hydroxy-2,4-bis[4-(2-methylpropyl)phenyl]-4-oxobutanoic acid
CID 57201648
[2-hydroxy-2-[4-(2-methylpropyl)phenyl]propyl] acetate
CID 10264130
3-(cyclopropylamino)-4-[4-(2-methylpropyl)phenyl]-4-oxobutanoic acid
CID 82322826

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-hydroxy-3-[4-(2-methylpropyl)phenyl]propanoic acid?
The IUPAC name of 3-cyclopropyl-3-hydroxy-3-[4-(2-methylpropyl)phenyl]propanoic acid (CID 112507671) is 3-cyclopropyl-3-hydroxy-3-[4-(2-methylpropyl)phenyl]propanoic acid.
What is the SMILES notation for 3-cyclopropyl-3-hydroxy-3-[4-(2-methylpropyl)phenyl]propanoic acid?
The canonical SMILES for 3-cyclopropyl-3-hydroxy-3-[4-(2-methylpropyl)phenyl]propanoic acid is CC(C)Cc1ccc(C(O)(CC(=O)O)C2CC2)cc1.
What is the InChIKey of 3-cyclopropyl-3-hydroxy-3-[4-(2-methylpropyl)phenyl]propanoic acid?
The InChIKey is NVBADZHMLLJUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-11(2)9-12-3-5-13(6-4-12)16(19,10-15(17)18)14-7-8-14/h3-6,11,14,19H,7-10H2,1-2H3,(H,17,18).
What are the key properties of 3-cyclopropyl-3-hydroxy-3-[4-(2-methylpropyl)phenyl]propanoic acid?
3-cyclopropyl-3-hydroxy-3-[4-(2-methylpropyl)phenyl]propanoic acid has a molecular weight of 262.35 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-hydroxy-3-[4-(2-methylpropyl)phenyl]propanoic acid is sourced from PubChem (CID 112507671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).