2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-6-(methoxymethoxy)-5-pentylcyclohexa-2,4-dien-1-one

C23H36O4 — CID 177067672

IUPAC2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-6-(methoxymethoxy)-5-pentylcyclohexa-2,4-dien-1-one
SMILESCCCCCC1=CC(O)=C(C/C=C(\C)CCC=C(C)C)C(=O)C1OCOC
InChIInChI=1S/C23H36O4/c1-6-7-8-12-19-15-21(24)20(22(25)23(19)27-16-26-5)14-13-18(4)11-9-10-17(2)3/h10,13,15,23-24H,6-9,11-12,14,16H2,1-5H3/b18-13+
InChIKeyLQYJUCNQGLQGSI-QGOAFFKASA-N
MW376.54 g/mol
LogP5.96
Rot. Bonds12

About 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-6-(methoxymethoxy)-5-pentylcyclohexa-2,4-dien-1-one

2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-6-(methoxymethoxy)-5-pentylcyclohexa-2,4-dien-1-one (PubChem CID 177067672) has the molecular formula C23H36O4 and a molecular weight of 376.54 g/mol. Its IUPAC name is 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-6-(methoxymethoxy)-5-pentylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-6-(methoxymethoxy)-5-pentylcyclohexa-2,4-dien-1-one
PubChem CID177067672
Molecular FormulaC23H36O4
Molecular Weight376.54 g/mol
Exact Mass376.26
IUPAC Name2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-6-(methoxymethoxy)-5-pentylcyclohexa-2,4-dien-1-one
SMILESCCCCCC1=CC(O)=C(C/C=C(\C)CCC=C(C)C)C(=O)C1OCOC
InChIInChI=1S/C23H36O4/c1-6-7-8-12-19-15-21(24)20(22(25)23(19)27-16-26-5)14-13-18(4)11-9-10-17(2)3/h10,13,15,23-24H,6-9,11-12,14,16H2,1-5H3/b18-13+
InChIKeyLQYJUCNQGLQGSI-QGOAFFKASA-N
XLogP5.96
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.54
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-fluoro-4-hydroxy-6-oxo-2-pentylcyclohexa-2,4-dien-1-yl] acetate
CID 177067661
3-[5-(Ethoxymethoxy)cyclopenten-1-yl]cyclohex-2-en-1-one
CID 86034409
5-[(1R)-1-hydroxyhex-5-enyl]-6,6-dimethoxycyclohexa-2,4-dien-1-one
CID 102577411
2-(4-Hydroxyhex-5-enyl)-6,6-dimethoxycyclohexa-2,4-dien-1-one
CID 146166017
2H-1-Benzoxacyclohexadecin-16(18aH)-one, 3,4,5,6,7,8,9,10,11,12,13,14-dodecahydro-18,18a-dihydroxy-2-methyl-
CID 579930
6-hexyl-2-hydroxy-4-methyl-2H-pyran-5-one
CID 67672574
[3-chloro-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-oxo-2-pentylcyclohexa-2,4-dien-1-yl] acetate
CID 177067637
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-6-methoxy-5-pentylcyclohexa-2,4-dien-1-one
CID 177067657
[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-oxo-2-pentylcyclohexa-2,4-dien-1-yl] acetate
CID 177067667
[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-oxo-2-pentylcyclohexa-2,4-dien-1-yl] propanoate
CID 177067670
3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-(methoxymethoxy)-6-pentylcyclohexa-2,5-dien-1-one
CID 177067673
3-[5-(Methoxymethoxy)cyclopenten-1-yl]cyclohex-2-en-1-one
CID 14936162

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-6-(methoxymethoxy)-5-pentylcyclohexa-2,4-dien-1-one?
The IUPAC name of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-6-(methoxymethoxy)-5-pentylcyclohexa-2,4-dien-1-one (CID 177067672) is 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-6-(methoxymethoxy)-5-pentylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-6-(methoxymethoxy)-5-pentylcyclohexa-2,4-dien-1-one?
The canonical SMILES for 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-6-(methoxymethoxy)-5-pentylcyclohexa-2,4-dien-1-one is CCCCCC1=CC(O)=C(C/C=C(\C)CCC=C(C)C)C(=O)C1OCOC.
What is the InChIKey of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-6-(methoxymethoxy)-5-pentylcyclohexa-2,4-dien-1-one?
The InChIKey is LQYJUCNQGLQGSI-QGOAFFKASA-N. The full InChI is InChI=1S/C23H36O4/c1-6-7-8-12-19-15-21(24)20(22(25)23(19)27-16-26-5)14-13-18(4)11-9-10-17(2)3/h10,13,15,23-24H,6-9,11-12,14,16H2,1-5H3/b18-13+.
What are the key properties of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-6-(methoxymethoxy)-5-pentylcyclohexa-2,4-dien-1-one?
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-6-(methoxymethoxy)-5-pentylcyclohexa-2,4-dien-1-one has a molecular weight of 376.54 g/mol, XLogP of 5.96, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-6-(methoxymethoxy)-5-pentylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 177067672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).