2-(4,4-dihydroxycyclohexa-1,5-dien-1-yl)butanoic acid

C10H14O4 — CID 67744397

IUPAC2-(4,4-dihydroxycyclohexa-1,5-dien-1-yl)butanoic acid
SMILESCCC(C(=O)O)C1=CCC(O)(O)C=C1
InChIInChI=1S/C10H14O4/c1-2-8(9(11)12)7-3-5-10(13,14)6-4-7/h3-5,8,13-14H,2,6H2,1H3,(H,11,12)
InChIKeyJTOXTMBIRQMQNT-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.66
Rot. Bonds3

About 2-(4,4-dihydroxycyclohexa-1,5-dien-1-yl)butanoic acid

2-(4,4-dihydroxycyclohexa-1,5-dien-1-yl)butanoic acid (PubChem CID 67744397) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is 2-(4,4-dihydroxycyclohexa-1,5-dien-1-yl)butanoic acid.

Molecular Properties

Compound Name2-(4,4-dihydroxycyclohexa-1,5-dien-1-yl)butanoic acid
PubChem CID67744397
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name2-(4,4-dihydroxycyclohexa-1,5-dien-1-yl)butanoic acid
SMILESCCC(C(=O)O)C1=CCC(O)(O)C=C1
InChIInChI=1S/C10H14O4/c1-2-8(9(11)12)7-3-5-10(13,14)6-4-7/h3-5,8,13-14H,2,6H2,1H3,(H,11,12)
InChIKeyJTOXTMBIRQMQNT-UHFFFAOYSA-N
XLogP0.66
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-dihydroxycyclohexa-1,5-dien-1-yl)butanoic acid?
The IUPAC name of 2-(4,4-dihydroxycyclohexa-1,5-dien-1-yl)butanoic acid (CID 67744397) is 2-(4,4-dihydroxycyclohexa-1,5-dien-1-yl)butanoic acid.
What is the SMILES notation for 2-(4,4-dihydroxycyclohexa-1,5-dien-1-yl)butanoic acid?
The canonical SMILES for 2-(4,4-dihydroxycyclohexa-1,5-dien-1-yl)butanoic acid is CCC(C(=O)O)C1=CCC(O)(O)C=C1.
What is the InChIKey of 2-(4,4-dihydroxycyclohexa-1,5-dien-1-yl)butanoic acid?
The InChIKey is JTOXTMBIRQMQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-2-8(9(11)12)7-3-5-10(13,14)6-4-7/h3-5,8,13-14H,2,6H2,1H3,(H,11,12).
What are the key properties of 2-(4,4-dihydroxycyclohexa-1,5-dien-1-yl)butanoic acid?
2-(4,4-dihydroxycyclohexa-1,5-dien-1-yl)butanoic acid has a molecular weight of 198.22 g/mol, XLogP of 0.66, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-dihydroxycyclohexa-1,5-dien-1-yl)butanoic acid is sourced from PubChem (CID 67744397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).