2-[4-(carboxymethyl)-1,4-dihydroxycyclohexa-2,5-dien-1-yl]acetic acid

C10H12O6 — CID 57465820

IUPAC2-[4-(carboxymethyl)-1,4-dihydroxycyclohexa-2,5-dien-1-yl]acetic acid
SMILESO=C(O)CC1(O)C=CC(O)(CC(=O)O)C=C1
InChIInChI=1S/C10H12O6/c11-7(12)5-9(15)1-2-10(16,4-3-9)6-8(13)14/h1-4,15-16H,5-6H2,(H,11,12)(H,13,14)
InChIKeyIDTKYTWQXXMCNW-UHFFFAOYSA-N
MW228.20 g/mol
LogP-0.48
Rot. Bonds4

About 2-[4-(carboxymethyl)-1,4-dihydroxycyclohexa-2,5-dien-1-yl]acetic acid

2-[4-(carboxymethyl)-1,4-dihydroxycyclohexa-2,5-dien-1-yl]acetic acid (PubChem CID 57465820) has the molecular formula C10H12O6 and a molecular weight of 228.20 g/mol. Its IUPAC name is 2-[4-(carboxymethyl)-1,4-dihydroxycyclohexa-2,5-dien-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(carboxymethyl)-1,4-dihydroxycyclohexa-2,5-dien-1-yl]acetic acid
PubChem CID57465820
Molecular FormulaC10H12O6
Molecular Weight228.20 g/mol
Exact Mass228.06
IUPAC Name2-[4-(carboxymethyl)-1,4-dihydroxycyclohexa-2,5-dien-1-yl]acetic acid
SMILESO=C(O)CC1(O)C=CC(O)(CC(=O)O)C=C1
InChIInChI=1S/C10H12O6/c11-7(12)5-9(15)1-2-10(16,4-3-9)6-8(13)14/h1-4,15-16H,5-6H2,(H,11,12)(H,13,14)
InChIKeyIDTKYTWQXXMCNW-UHFFFAOYSA-N
XLogP-0.48
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.20
LogP ≤ 5-0.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Jacaranone
CID 73307
Quinolacetic acid
CID 6453213
2-Hydroxy-2-methylbenzoic acid
CID 21613087
o-Hydroxy salicylic acid
CID 17862778
2,5-Dihydroxy-gentisic acid
CID 129671846
2-Fluoro-3-hydroxy-3-methylhex-4-enoic acid
CID 79367366
2,6-Dihydroxy-6-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 17972246
2,4-Dihydroxy-4,6-dimethylcyclohexa-2,5-diene-1-carboxylic acid
CID 18765760
2-[(E)-5-hydroxy-2,5-dimethylhex-3-en-2-yl]propanedioic acid
CID 20297285
4,6-Dihydroxy-6-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 21654390
Diethyl 2,2'-(1,4-dihydroxycyclohexa-2,5-diene-1,4-diyl)diacetate
CID 59168922
3,6-Dihydroxy-6-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 66586624

Frequently Asked Questions

What is the IUPAC name of 2-[4-(carboxymethyl)-1,4-dihydroxycyclohexa-2,5-dien-1-yl]acetic acid?
The IUPAC name of 2-[4-(carboxymethyl)-1,4-dihydroxycyclohexa-2,5-dien-1-yl]acetic acid (CID 57465820) is 2-[4-(carboxymethyl)-1,4-dihydroxycyclohexa-2,5-dien-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(carboxymethyl)-1,4-dihydroxycyclohexa-2,5-dien-1-yl]acetic acid?
The canonical SMILES for 2-[4-(carboxymethyl)-1,4-dihydroxycyclohexa-2,5-dien-1-yl]acetic acid is O=C(O)CC1(O)C=CC(O)(CC(=O)O)C=C1.
What is the InChIKey of 2-[4-(carboxymethyl)-1,4-dihydroxycyclohexa-2,5-dien-1-yl]acetic acid?
The InChIKey is IDTKYTWQXXMCNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O6/c11-7(12)5-9(15)1-2-10(16,4-3-9)6-8(13)14/h1-4,15-16H,5-6H2,(H,11,12)(H,13,14).
What are the key properties of 2-[4-(carboxymethyl)-1,4-dihydroxycyclohexa-2,5-dien-1-yl]acetic acid?
2-[4-(carboxymethyl)-1,4-dihydroxycyclohexa-2,5-dien-1-yl]acetic acid has a molecular weight of 228.20 g/mol, XLogP of -0.48, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(carboxymethyl)-1,4-dihydroxycyclohexa-2,5-dien-1-yl]acetic acid is sourced from PubChem (CID 57465820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).