4-hydroxy-3-methoxy-5-methyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)cyclohexane-1,2-dione

C23H36O4 — CID 123226197

IUPAC4-hydroxy-3-methoxy-5-methyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)cyclohexane-1,2-dione
SMILESCOC1C(=O)C(=O)C(CC=C(C)CCC=C(C)CCC=C(C)C)C(C)C1O
InChIInChI=1S/C23H36O4/c1-15(2)9-7-10-16(3)11-8-12-17(4)13-14-19-18(5)20(24)23(27-6)22(26)21(19)25/h9,11,13,18-20,23-24H,7-8,10,12,14H2,1-6H3
InChIKeyDCKSXAQBNSIQBV-UHFFFAOYSA-N
MW376.54 g/mol
LogP4.58
Rot. Bonds9

About 4-hydroxy-3-methoxy-5-methyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)cyclohexane-1,2-dione

4-hydroxy-3-methoxy-5-methyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)cyclohexane-1,2-dione (PubChem CID 123226197) has the molecular formula C23H36O4 and a molecular weight of 376.54 g/mol. Its IUPAC name is 4-hydroxy-3-methoxy-5-methyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)cyclohexane-1,2-dione.

Molecular Properties

Compound Name4-hydroxy-3-methoxy-5-methyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)cyclohexane-1,2-dione
PubChem CID123226197
Molecular FormulaC23H36O4
Molecular Weight376.54 g/mol
Exact Mass376.26
IUPAC Name4-hydroxy-3-methoxy-5-methyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)cyclohexane-1,2-dione
SMILESCOC1C(=O)C(=O)C(CC=C(C)CCC=C(C)CCC=C(C)C)C(C)C1O
InChIInChI=1S/C23H36O4/c1-15(2)9-7-10-16(3)11-8-12-17(4)13-14-19-18(5)20(24)23(27-6)22(26)21(19)25/h9,11,13,18-20,23-24H,7-8,10,12,14H2,1-6H3
InChIKeyDCKSXAQBNSIQBV-UHFFFAOYSA-N
XLogP4.58
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.54
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-Hepta-1,3-dienyl-3,4-dihydroxy-2-oxocyclohexane-1-carbaldehyde;2,6,6,9-tetramethylcycloundeca-1,4,8-triene
CID 117593660
5-ethyl-4-hydroxy-3-methoxy-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one
CID 22661163
5-Hydroxy-3-(3-methylbutanoyl)-2,2-bis(3-methylbut-2-enyl)cyclohexane-1,4-dione
CID 57134428
(2S,3S,4S)-4-(1-hydroxyethyl)-2-methoxy-3-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one
CID 58924672
(2S,3S,4R,5R)-4-hydroxy-3-methoxy-5-methyl-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one
CID 59080601
(2S,3S,4R,5R)-3-methoxy-5-methyl-2-[(E)-6-methylhept-2-en-2-yl]-4-tritiooxycyclohexan-1-one
CID 59080629
(2S,3S,4R,5R)-5-ethyl-4-hydroxy-3-methoxy-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one
CID 59080633
(2S,3S,4R,5R)-4-hydroxy-3-methoxy-5-methyl-2-(6-methylhept-2-en-2-yl)cyclohexan-1-one
CID 69821486
5-Ethyl-4-hydroxy-3-methoxy-2-(6-methylhept-2-en-2-yl)cyclohexan-1-one
CID 69821622
(2S,3S,4R,5R)-5-ethyl-4-hydroxy-3-methoxy-2-(6-methylhept-2-en-2-yl)cyclohexan-1-one
CID 69925038
2-But-2-en-2-yl-4-hydroxy-3-methoxycyclohexan-1-one
CID 70095914
(2S,3S,4R)-2-but-2-en-2-yl-4-hydroxy-3-methoxycyclohexan-1-one
CID 70097593

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-methoxy-5-methyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)cyclohexane-1,2-dione?
The IUPAC name of 4-hydroxy-3-methoxy-5-methyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)cyclohexane-1,2-dione (CID 123226197) is 4-hydroxy-3-methoxy-5-methyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)cyclohexane-1,2-dione.
What is the SMILES notation for 4-hydroxy-3-methoxy-5-methyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)cyclohexane-1,2-dione?
The canonical SMILES for 4-hydroxy-3-methoxy-5-methyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)cyclohexane-1,2-dione is COC1C(=O)C(=O)C(CC=C(C)CCC=C(C)CCC=C(C)C)C(C)C1O.
What is the InChIKey of 4-hydroxy-3-methoxy-5-methyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)cyclohexane-1,2-dione?
The InChIKey is DCKSXAQBNSIQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O4/c1-15(2)9-7-10-16(3)11-8-12-17(4)13-14-19-18(5)20(24)23(27-6)22(26)21(19)25/h9,11,13,18-20,23-24H,7-8,10,12,14H2,1-6H3.
What are the key properties of 4-hydroxy-3-methoxy-5-methyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)cyclohexane-1,2-dione?
4-hydroxy-3-methoxy-5-methyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)cyclohexane-1,2-dione has a molecular weight of 376.54 g/mol, XLogP of 4.58, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-methoxy-5-methyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)cyclohexane-1,2-dione is sourced from PubChem (CID 123226197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).