(2-formyl-4,5,6-trihydroxycyclohex-2-en-1-yl) butanoate

C11H16O6 — CID 71587211

IUPAC(2-formyl-4,5,6-trihydroxycyclohex-2-en-1-yl) butanoate
SMILESCCCC(=O)OC1C(C=O)=CC(O)C(O)C1O
InChIInChI=1S/C11H16O6/c1-2-3-8(14)17-11-6(5-12)4-7(13)9(15)10(11)16/h4-5,7,9-11,13,15-16H,2-3H2,1H3
InChIKeyOUTLGHADESIIQU-UHFFFAOYSA-N
MW244.24 g/mol
LogP-1.08
Rot. Bonds4

About (2-formyl-4,5,6-trihydroxycyclohex-2-en-1-yl) butanoate

(2-formyl-4,5,6-trihydroxycyclohex-2-en-1-yl) butanoate (PubChem CID 71587211) has the molecular formula C11H16O6 and a molecular weight of 244.24 g/mol. Its IUPAC name is (2-formyl-4,5,6-trihydroxycyclohex-2-en-1-yl) butanoate.

Molecular Properties

Compound Name(2-formyl-4,5,6-trihydroxycyclohex-2-en-1-yl) butanoate
PubChem CID71587211
Molecular FormulaC11H16O6
Molecular Weight244.24 g/mol
Exact Mass244.09
IUPAC Name(2-formyl-4,5,6-trihydroxycyclohex-2-en-1-yl) butanoate
SMILESCCCC(=O)OC1C(C=O)=CC(O)C(O)C1O
InChIInChI=1S/C11H16O6/c1-2-3-8(14)17-11-6(5-12)4-7(13)9(15)10(11)16/h4-5,7,9-11,13,15-16H,2-3H2,1H3
InChIKeyOUTLGHADESIIQU-UHFFFAOYSA-N
XLogP-1.08
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 5-1.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-formyl-4,5,6-trihydroxycyclohex-2-en-1-yl) butanoate?
The IUPAC name of (2-formyl-4,5,6-trihydroxycyclohex-2-en-1-yl) butanoate (CID 71587211) is (2-formyl-4,5,6-trihydroxycyclohex-2-en-1-yl) butanoate.
What is the SMILES notation for (2-formyl-4,5,6-trihydroxycyclohex-2-en-1-yl) butanoate?
The canonical SMILES for (2-formyl-4,5,6-trihydroxycyclohex-2-en-1-yl) butanoate is CCCC(=O)OC1C(C=O)=CC(O)C(O)C1O.
What is the InChIKey of (2-formyl-4,5,6-trihydroxycyclohex-2-en-1-yl) butanoate?
The InChIKey is OUTLGHADESIIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O6/c1-2-3-8(14)17-11-6(5-12)4-7(13)9(15)10(11)16/h4-5,7,9-11,13,15-16H,2-3H2,1H3.
What are the key properties of (2-formyl-4,5,6-trihydroxycyclohex-2-en-1-yl) butanoate?
(2-formyl-4,5,6-trihydroxycyclohex-2-en-1-yl) butanoate has a molecular weight of 244.24 g/mol, XLogP of -1.08, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-formyl-4,5,6-trihydroxycyclohex-2-en-1-yl) butanoate is sourced from PubChem (CID 71587211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).