4-hydroxy-2,3-dimethoxy-6-methyl-5-[(E)-3-methyl-5-oxohept-2-enyl]cyclohex-2-en-1-one

C17H26O5 — CID 90163164

IUPAC4-hydroxy-2,3-dimethoxy-6-methyl-5-[(E)-3-methyl-5-oxohept-2-enyl]cyclohex-2-en-1-one
SMILESCCC(=O)C/C(C)=C/CC1C(C)C(=O)C(OC)=C(OC)C1O
InChIInChI=1S/C17H26O5/c1-6-12(18)9-10(2)7-8-13-11(3)14(19)16(21-4)17(22-5)15(13)20/h7,11,13,15,20H,6,8-9H2,1-5H3/b10-7+
InChIKeyGRUNWAZDHZFOPT-JXMROGBWSA-N
MW310.39 g/mol
LogP2.39
Rot. Bonds7

About 4-hydroxy-2,3-dimethoxy-6-methyl-5-[(E)-3-methyl-5-oxohept-2-enyl]cyclohex-2-en-1-one

4-hydroxy-2,3-dimethoxy-6-methyl-5-[(E)-3-methyl-5-oxohept-2-enyl]cyclohex-2-en-1-one (PubChem CID 90163164) has the molecular formula C17H26O5 and a molecular weight of 310.39 g/mol. Its IUPAC name is 4-hydroxy-2,3-dimethoxy-6-methyl-5-[(E)-3-methyl-5-oxohept-2-enyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name4-hydroxy-2,3-dimethoxy-6-methyl-5-[(E)-3-methyl-5-oxohept-2-enyl]cyclohex-2-en-1-one
PubChem CID90163164
Molecular FormulaC17H26O5
Molecular Weight310.39 g/mol
Exact Mass310.18
IUPAC Name4-hydroxy-2,3-dimethoxy-6-methyl-5-[(E)-3-methyl-5-oxohept-2-enyl]cyclohex-2-en-1-one
SMILESCCC(=O)C/C(C)=C/CC1C(C)C(=O)C(OC)=C(OC)C1O
InChIInChI=1S/C17H26O5/c1-6-12(18)9-10(2)7-8-13-11(3)14(19)16(21-4)17(22-5)15(13)20/h7,11,13,15,20H,6,8-9H2,1-5H3/b10-7+
InChIKeyGRUNWAZDHZFOPT-JXMROGBWSA-N
XLogP2.39
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2,3-dimethoxy-6-methyl-5-[(E)-3-methyl-5-oxohept-2-enyl]cyclohex-2-en-1-one?
The IUPAC name of 4-hydroxy-2,3-dimethoxy-6-methyl-5-[(E)-3-methyl-5-oxohept-2-enyl]cyclohex-2-en-1-one (CID 90163164) is 4-hydroxy-2,3-dimethoxy-6-methyl-5-[(E)-3-methyl-5-oxohept-2-enyl]cyclohex-2-en-1-one.
What is the SMILES notation for 4-hydroxy-2,3-dimethoxy-6-methyl-5-[(E)-3-methyl-5-oxohept-2-enyl]cyclohex-2-en-1-one?
The canonical SMILES for 4-hydroxy-2,3-dimethoxy-6-methyl-5-[(E)-3-methyl-5-oxohept-2-enyl]cyclohex-2-en-1-one is CCC(=O)C/C(C)=C/CC1C(C)C(=O)C(OC)=C(OC)C1O.
What is the InChIKey of 4-hydroxy-2,3-dimethoxy-6-methyl-5-[(E)-3-methyl-5-oxohept-2-enyl]cyclohex-2-en-1-one?
The InChIKey is GRUNWAZDHZFOPT-JXMROGBWSA-N. The full InChI is InChI=1S/C17H26O5/c1-6-12(18)9-10(2)7-8-13-11(3)14(19)16(21-4)17(22-5)15(13)20/h7,11,13,15,20H,6,8-9H2,1-5H3/b10-7+.
What are the key properties of 4-hydroxy-2,3-dimethoxy-6-methyl-5-[(E)-3-methyl-5-oxohept-2-enyl]cyclohex-2-en-1-one?
4-hydroxy-2,3-dimethoxy-6-methyl-5-[(E)-3-methyl-5-oxohept-2-enyl]cyclohex-2-en-1-one has a molecular weight of 310.39 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2,3-dimethoxy-6-methyl-5-[(E)-3-methyl-5-oxohept-2-enyl]cyclohex-2-en-1-one is sourced from PubChem (CID 90163164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).