3-[4-hydroxy-3-(3-methylbutyl)phenyl]propanoic acid

C14H20O3 — CID 10799814

IUPAC3-[4-hydroxy-3-(3-methylbutyl)phenyl]propanoic acid
SMILESCC(C)CCc1cc(CCC(=O)O)ccc1O
InChIInChI=1S/C14H20O3/c1-10(2)3-6-12-9-11(4-7-13(12)15)5-8-14(16)17/h4,7,9-10,15H,3,5-6,8H2,1-2H3,(H,16,17)
InChIKeyJHHGDMMAKZRVRO-UHFFFAOYSA-N
MW236.31 g/mol
LogP3.00
Rot. Bonds6

About 3-[4-hydroxy-3-(3-methylbutyl)phenyl]propanoic acid

3-[4-hydroxy-3-(3-methylbutyl)phenyl]propanoic acid (PubChem CID 10799814) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 3-[4-hydroxy-3-(3-methylbutyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-hydroxy-3-(3-methylbutyl)phenyl]propanoic acid
PubChem CID10799814
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name3-[4-hydroxy-3-(3-methylbutyl)phenyl]propanoic acid
SMILESCC(C)CCc1cc(CCC(=O)O)ccc1O
InChIInChI=1S/C14H20O3/c1-10(2)3-6-12-9-11(4-7-13(12)15)5-8-14(16)17/h4,7,9-10,15H,3,5-6,8H2,1-2H3,(H,16,17)
InChIKeyJHHGDMMAKZRVRO-UHFFFAOYSA-N
XLogP3.00
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[3,4-bis(2-carboxyethyl)phenyl]propanoic acid
CID 11119944
3-[5-(fluoromethyl)-2-hydroxyphenyl]propanoic acid
CID 84668107
calcium;2,4-bis(3-methylbutyl)benzoic acid;hydride
CID 174681315
3-[3-[(S)-amino(carboxy)methyl]-4-hydroxyphenyl]propanoic acid
CID 66513089
2-(2-hydroxyethoxy)ethanol;bis(5-[4-hydroxy-3-(2-methylpropyl)phenyl]pentanoic acid)
CID 67877072
3-[4-(3-methylbutoxy)phenyl]propanoic acid
CID 167220539
3-[3-[[carboxymethyl-[2-[carboxymethyl-[[2-hydroxy-5-[3-(methylamino)-3-oxopropyl]phenyl]methyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoic acid
CID 129093134
3-(3-ethyl-4-hydroxyphenyl)-N'-[3-(3-ethyl-4-hydroxyphenyl)propanoyl]propanehydrazide
CID 139673631
3-[3-(2-fluoroethyl)-4-hydroxyphenyl]-2-methylpropanoic acid
CID 146556898
3-[4-hydroxy-3-[[2-[[2-hydroxy-5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]methylamino]ethylamino]methyl]phenyl]propanoic acid
CID 164907293
4-[2-[4-hydroxy-3-(2-methylpropyl)phenyl]ethyl]benzene-1,2-diol
CID 70877694
2-hydroxy-5-(10-methylundecyl)benzoic acid
CID 22256247

Frequently Asked Questions

What is the IUPAC name of 3-[4-hydroxy-3-(3-methylbutyl)phenyl]propanoic acid?
The IUPAC name of 3-[4-hydroxy-3-(3-methylbutyl)phenyl]propanoic acid (CID 10799814) is 3-[4-hydroxy-3-(3-methylbutyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-hydroxy-3-(3-methylbutyl)phenyl]propanoic acid?
The canonical SMILES for 3-[4-hydroxy-3-(3-methylbutyl)phenyl]propanoic acid is CC(C)CCc1cc(CCC(=O)O)ccc1O.
What is the InChIKey of 3-[4-hydroxy-3-(3-methylbutyl)phenyl]propanoic acid?
The InChIKey is JHHGDMMAKZRVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-10(2)3-6-12-9-11(4-7-13(12)15)5-8-14(16)17/h4,7,9-10,15H,3,5-6,8H2,1-2H3,(H,16,17).
What are the key properties of 3-[4-hydroxy-3-(3-methylbutyl)phenyl]propanoic acid?
3-[4-hydroxy-3-(3-methylbutyl)phenyl]propanoic acid has a molecular weight of 236.31 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-hydroxy-3-(3-methylbutyl)phenyl]propanoic acid is sourced from PubChem (CID 10799814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).