6-heptyl-2,5,6-trihydroxycyclohex-2-ene-1,4-dione

C13H20O5 — CID 50936860

IUPAC6-heptyl-2,5,6-trihydroxycyclohex-2-ene-1,4-dione
SMILESCCCCCCCC1(O)C(=O)C(O)=CC(=O)C1O
InChIInChI=1S/C13H20O5/c1-2-3-4-5-6-7-13(18)11(16)9(14)8-10(15)12(13)17/h8,11,15-16,18H,2-7H2,1H3
InChIKeyFAAARFPJXQMDFP-UHFFFAOYSA-N
MW256.30 g/mol
LogP1.03
Rot. Bonds6

About 6-heptyl-2,5,6-trihydroxycyclohex-2-ene-1,4-dione

6-heptyl-2,5,6-trihydroxycyclohex-2-ene-1,4-dione (PubChem CID 50936860) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is 6-heptyl-2,5,6-trihydroxycyclohex-2-ene-1,4-dione.

Molecular Properties

Compound Name6-heptyl-2,5,6-trihydroxycyclohex-2-ene-1,4-dione
PubChem CID50936860
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Name6-heptyl-2,5,6-trihydroxycyclohex-2-ene-1,4-dione
SMILESCCCCCCCC1(O)C(=O)C(O)=CC(=O)C1O
InChIInChI=1S/C13H20O5/c1-2-3-4-5-6-7-13(18)11(16)9(14)8-10(15)12(13)17/h8,11,15-16,18H,2-7H2,1H3
InChIKeyFAAARFPJXQMDFP-UHFFFAOYSA-N
XLogP1.03
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-heptyl-2,5,6-trihydroxycyclohex-2-ene-1,4-dione?
The IUPAC name of 6-heptyl-2,5,6-trihydroxycyclohex-2-ene-1,4-dione (CID 50936860) is 6-heptyl-2,5,6-trihydroxycyclohex-2-ene-1,4-dione.
What is the SMILES notation for 6-heptyl-2,5,6-trihydroxycyclohex-2-ene-1,4-dione?
The canonical SMILES for 6-heptyl-2,5,6-trihydroxycyclohex-2-ene-1,4-dione is CCCCCCCC1(O)C(=O)C(O)=CC(=O)C1O.
What is the InChIKey of 6-heptyl-2,5,6-trihydroxycyclohex-2-ene-1,4-dione?
The InChIKey is FAAARFPJXQMDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O5/c1-2-3-4-5-6-7-13(18)11(16)9(14)8-10(15)12(13)17/h8,11,15-16,18H,2-7H2,1H3.
What are the key properties of 6-heptyl-2,5,6-trihydroxycyclohex-2-ene-1,4-dione?
6-heptyl-2,5,6-trihydroxycyclohex-2-ene-1,4-dione has a molecular weight of 256.30 g/mol, XLogP of 1.03, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-heptyl-2,5,6-trihydroxycyclohex-2-ene-1,4-dione is sourced from PubChem (CID 50936860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).