2-hydroxy-2-(1-hydroxycyclohexa-2,4-dien-1-yl)propanoic acid

C9H12O4 — CID 177256113

IUPAC2-hydroxy-2-(1-hydroxycyclohexa-2,4-dien-1-yl)propanoic acid
SMILESCC(O)(C(=O)O)C1(O)C=CC=CC1
InChIInChI=1S/C9H12O4/c1-8(12,7(10)11)9(13)5-3-2-4-6-9/h2-5,12-13H,6H2,1H3,(H,10,11)
InChIKeyMHZGAFBVHXJXNH-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.07
Rot. Bonds2

About 2-hydroxy-2-(1-hydroxycyclohexa-2,4-dien-1-yl)propanoic acid

2-hydroxy-2-(1-hydroxycyclohexa-2,4-dien-1-yl)propanoic acid (PubChem CID 177256113) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 2-hydroxy-2-(1-hydroxycyclohexa-2,4-dien-1-yl)propanoic acid.

Molecular Properties

Compound Name2-hydroxy-2-(1-hydroxycyclohexa-2,4-dien-1-yl)propanoic acid
PubChem CID177256113
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name2-hydroxy-2-(1-hydroxycyclohexa-2,4-dien-1-yl)propanoic acid
SMILESCC(O)(C(=O)O)C1(O)C=CC=CC1
InChIInChI=1S/C9H12O4/c1-8(12,7(10)11)9(13)5-3-2-4-6-9/h2-5,12-13H,6H2,1H3,(H,10,11)
InChIKeyMHZGAFBVHXJXNH-UHFFFAOYSA-N
XLogP0.07
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-Acetylsalicylic acid
CID 17841705
(1R,6S)-1,6-dihydroxy-2-methylcyclohexa-2,4-diene-1-carboxylate
CID 9543078
1,6-Dihydroxy-2-methylcyclohexa-2,4-diene-1-carboxylate
CID 21145165
1,2-Dihydroxy-3-methylcyclohexa-3,5-dienecarboxylate
CID 441149
1,2-Dihydroxycyclohexadiene carboxylic acid
CID 20026377
3-(3,4-Diacetyl-3,4-dihydroxycyclohexa-1,5-dien-1-yl)prop-2-enoic acid
CID 54189240
1,6-Dihydroxy-2-methylcyclohexa-2,4-dienecarboxylic acid
CID 441157
1,6-Dihydroxy-5-methylcyclohexa-2,4-dienecarboxylic acid
CID 5121034
(1R,6S)-1,6-dihydroxy-5-methylcyclohexa-2,4-diene-1-carboxylate
CID 9543243
methyl (1S,2R)-1,2-dihydroxycyclohex-3-ene-1-carboxylate
CID 53243687
4-Ethyl-2-t-butylsalicylic acid
CID 137331639
3,5-Diacetyl caffeic acid
CID 146681505

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-(1-hydroxycyclohexa-2,4-dien-1-yl)propanoic acid?
The IUPAC name of 2-hydroxy-2-(1-hydroxycyclohexa-2,4-dien-1-yl)propanoic acid (CID 177256113) is 2-hydroxy-2-(1-hydroxycyclohexa-2,4-dien-1-yl)propanoic acid.
What is the SMILES notation for 2-hydroxy-2-(1-hydroxycyclohexa-2,4-dien-1-yl)propanoic acid?
The canonical SMILES for 2-hydroxy-2-(1-hydroxycyclohexa-2,4-dien-1-yl)propanoic acid is CC(O)(C(=O)O)C1(O)C=CC=CC1.
What is the InChIKey of 2-hydroxy-2-(1-hydroxycyclohexa-2,4-dien-1-yl)propanoic acid?
The InChIKey is MHZGAFBVHXJXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-8(12,7(10)11)9(13)5-3-2-4-6-9/h2-5,12-13H,6H2,1H3,(H,10,11).
What are the key properties of 2-hydroxy-2-(1-hydroxycyclohexa-2,4-dien-1-yl)propanoic acid?
2-hydroxy-2-(1-hydroxycyclohexa-2,4-dien-1-yl)propanoic acid has a molecular weight of 184.19 g/mol, XLogP of 0.07, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-(1-hydroxycyclohexa-2,4-dien-1-yl)propanoic acid is sourced from PubChem (CID 177256113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).