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

C11H16O4 — CID 67729131

IUPAC2-(4,4-dihydroxycyclohexa-1,5-dien-1-yl)pentanoic acid
SMILESCCCC(C(=O)O)C1=CCC(O)(O)C=C1
InChIInChI=1S/C11H16O4/c1-2-3-9(10(12)13)8-4-6-11(14,15)7-5-8/h4-6,9,14-15H,2-3,7H2,1H3,(H,12,13)
InChIKeyFMVCGOBTBFEAMN-UHFFFAOYSA-N
MW212.25 g/mol
LogP1.05
Rot. Bonds4

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

2-(4,4-dihydroxycyclohexa-1,5-dien-1-yl)pentanoic acid (PubChem CID 67729131) has the molecular formula C11H16O4 and a molecular weight of 212.25 g/mol. Its IUPAC name is 2-(4,4-dihydroxycyclohexa-1,5-dien-1-yl)pentanoic acid.

Molecular Properties

Compound Name2-(4,4-dihydroxycyclohexa-1,5-dien-1-yl)pentanoic acid
PubChem CID67729131
Molecular FormulaC11H16O4
Molecular Weight212.25 g/mol
Exact Mass212.10
IUPAC Name2-(4,4-dihydroxycyclohexa-1,5-dien-1-yl)pentanoic acid
SMILESCCCC(C(=O)O)C1=CCC(O)(O)C=C1
InChIInChI=1S/C11H16O4/c1-2-3-9(10(12)13)8-4-6-11(14,15)7-5-8/h4-6,9,14-15H,2-3,7H2,1H3,(H,12,13)
InChIKeyFMVCGOBTBFEAMN-UHFFFAOYSA-N
XLogP1.05
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 51.05
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)pentanoic acid?
The IUPAC name of 2-(4,4-dihydroxycyclohexa-1,5-dien-1-yl)pentanoic acid (CID 67729131) is 2-(4,4-dihydroxycyclohexa-1,5-dien-1-yl)pentanoic acid.
What is the SMILES notation for 2-(4,4-dihydroxycyclohexa-1,5-dien-1-yl)pentanoic acid?
The canonical SMILES for 2-(4,4-dihydroxycyclohexa-1,5-dien-1-yl)pentanoic acid is CCCC(C(=O)O)C1=CCC(O)(O)C=C1.
What is the InChIKey of 2-(4,4-dihydroxycyclohexa-1,5-dien-1-yl)pentanoic acid?
The InChIKey is FMVCGOBTBFEAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-2-3-9(10(12)13)8-4-6-11(14,15)7-5-8/h4-6,9,14-15H,2-3,7H2,1H3,(H,12,13).
What are the key properties of 2-(4,4-dihydroxycyclohexa-1,5-dien-1-yl)pentanoic acid?
2-(4,4-dihydroxycyclohexa-1,5-dien-1-yl)pentanoic acid has a molecular weight of 212.25 g/mol, XLogP of 1.05, 4 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)pentanoic acid is sourced from PubChem (CID 67729131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).