2,3,4,4-tetramethoxy-5-methylcyclohex-2-en-1-one

C11H18O5 — CID 118664162

IUPAC2,3,4,4-tetramethoxy-5-methylcyclohex-2-en-1-one
SMILESCOC1=C(OC)C(OC)(OC)C(C)CC1=O
InChIInChI=1S/C11H18O5/c1-7-6-8(12)9(13-2)10(14-3)11(7,15-4)16-5/h7H,6H2,1-5H3
InChIKeyDGONIXYHWQCQOD-UHFFFAOYSA-N
MW230.26 g/mol
LogP1.09
Rot. Bonds4

About 2,3,4,4-tetramethoxy-5-methylcyclohex-2-en-1-one

2,3,4,4-tetramethoxy-5-methylcyclohex-2-en-1-one (PubChem CID 118664162) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is 2,3,4,4-tetramethoxy-5-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2,3,4,4-tetramethoxy-5-methylcyclohex-2-en-1-one
PubChem CID118664162
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Name2,3,4,4-tetramethoxy-5-methylcyclohex-2-en-1-one
SMILESCOC1=C(OC)C(OC)(OC)C(C)CC1=O
InChIInChI=1S/C11H18O5/c1-7-6-8(12)9(13-2)10(14-3)11(7,15-4)16-5/h7H,6H2,1-5H3
InChIKeyDGONIXYHWQCQOD-UHFFFAOYSA-N
XLogP1.09
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2,3,4,4-tetramethoxy-5-methylcyclohex-2-en-1-one?
The IUPAC name of 2,3,4,4-tetramethoxy-5-methylcyclohex-2-en-1-one (CID 118664162) is 2,3,4,4-tetramethoxy-5-methylcyclohex-2-en-1-one.
What is the SMILES notation for 2,3,4,4-tetramethoxy-5-methylcyclohex-2-en-1-one?
The canonical SMILES for 2,3,4,4-tetramethoxy-5-methylcyclohex-2-en-1-one is COC1=C(OC)C(OC)(OC)C(C)CC1=O.
What is the InChIKey of 2,3,4,4-tetramethoxy-5-methylcyclohex-2-en-1-one?
The InChIKey is DGONIXYHWQCQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O5/c1-7-6-8(12)9(13-2)10(14-3)11(7,15-4)16-5/h7H,6H2,1-5H3.
What are the key properties of 2,3,4,4-tetramethoxy-5-methylcyclohex-2-en-1-one?
2,3,4,4-tetramethoxy-5-methylcyclohex-2-en-1-one has a molecular weight of 230.26 g/mol, XLogP of 1.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,4-tetramethoxy-5-methylcyclohex-2-en-1-one is sourced from PubChem (CID 118664162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).