1,6,6-trihydroxycyclohex-2-ene-1-carboxylic acid

C7H10O5 — CID 151494913

IUPAC1,6,6-trihydroxycyclohex-2-ene-1-carboxylic acid
SMILESO=C(O)C1(O)C=CCCC1(O)O
InChIInChI=1S/C7H10O5/c8-5(9)6(10)3-1-2-4-7(6,11)12/h1,3,10-12H,2,4H2,(H,8,9)
InChIKeyPPFIMHFIUUYBMR-UHFFFAOYSA-N
MW174.15 g/mol
LogP-1.17
Rot. Bonds1

About 1,6,6-trihydroxycyclohex-2-ene-1-carboxylic acid

1,6,6-trihydroxycyclohex-2-ene-1-carboxylic acid (PubChem CID 151494913) has the molecular formula C7H10O5 and a molecular weight of 174.15 g/mol. Its IUPAC name is 1,6,6-trihydroxycyclohex-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name1,6,6-trihydroxycyclohex-2-ene-1-carboxylic acid
PubChem CID151494913
Molecular FormulaC7H10O5
Molecular Weight174.15 g/mol
Exact Mass174.05
IUPAC Name1,6,6-trihydroxycyclohex-2-ene-1-carboxylic acid
SMILESO=C(O)C1(O)C=CCCC1(O)O
InChIInChI=1S/C7H10O5/c8-5(9)6(10)3-1-2-4-7(6,11)12/h1,3,10-12H,2,4H2,(H,8,9)
InChIKeyPPFIMHFIUUYBMR-UHFFFAOYSA-N
XLogP-1.17
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.15
LogP ≤ 5-1.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,6,6-trihydroxycyclohex-2-ene-1-carboxylic acid?
The IUPAC name of 1,6,6-trihydroxycyclohex-2-ene-1-carboxylic acid (CID 151494913) is 1,6,6-trihydroxycyclohex-2-ene-1-carboxylic acid.
What is the SMILES notation for 1,6,6-trihydroxycyclohex-2-ene-1-carboxylic acid?
The canonical SMILES for 1,6,6-trihydroxycyclohex-2-ene-1-carboxylic acid is O=C(O)C1(O)C=CCCC1(O)O.
What is the InChIKey of 1,6,6-trihydroxycyclohex-2-ene-1-carboxylic acid?
The InChIKey is PPFIMHFIUUYBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O5/c8-5(9)6(10)3-1-2-4-7(6,11)12/h1,3,10-12H,2,4H2,(H,8,9).
What are the key properties of 1,6,6-trihydroxycyclohex-2-ene-1-carboxylic acid?
1,6,6-trihydroxycyclohex-2-ene-1-carboxylic acid has a molecular weight of 174.15 g/mol, XLogP of -1.17, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6,6-trihydroxycyclohex-2-ene-1-carboxylic acid is sourced from PubChem (CID 151494913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).