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

C23H36O4 — CID 177067673

IUPAC3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-(methoxymethoxy)-6-pentylcyclohexa-2,5-dien-1-one
SMILESCCCCCC1=CC(OCOC)C(C/C=C(\C)CCC=C(C)C)=C(O)C1=O
InChIInChI=1S/C23H36O4/c1-6-7-8-12-19-15-21(27-16-26-5)20(23(25)22(19)24)14-13-18(4)11-9-10-17(2)3/h10,13,15,21,25H,6-9,11-12,14,16H2,1-5H3/b18-13+
InChIKeyNVLOHHFDXSDSCZ-QGOAFFKASA-N
MW376.54 g/mol
LogP5.96
Rot. Bonds12

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

3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-(methoxymethoxy)-6-pentylcyclohexa-2,5-dien-1-one (PubChem CID 177067673) has the molecular formula C23H36O4 and a molecular weight of 376.54 g/mol. Its IUPAC name is 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-(methoxymethoxy)-6-pentylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-(methoxymethoxy)-6-pentylcyclohexa-2,5-dien-1-one
PubChem CID177067673
Molecular FormulaC23H36O4
Molecular Weight376.54 g/mol
Exact Mass376.26
IUPAC Name3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-(methoxymethoxy)-6-pentylcyclohexa-2,5-dien-1-one
SMILESCCCCCC1=CC(OCOC)C(C/C=C(\C)CCC=C(C)C)=C(O)C1=O
InChIInChI=1S/C23H36O4/c1-6-7-8-12-19-15-21(27-16-26-5)20(23(25)22(19)24)14-13-18(4)11-9-10-17(2)3/h10,13,15,21,25H,6-9,11-12,14,16H2,1-5H3/b18-13+
InChIKeyNVLOHHFDXSDSCZ-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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Related Compounds

[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-fluoro-3-hydroxy-4-oxo-5-pentylcyclohexa-2,5-dien-1-yl] acetate
CID 177067676
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
2-dodecoxy-6-pentyl-2H-pyran-5-one
CID 20036404
6-hexyl-2-octoxy-2H-pyran-5-one
CID 20036418
6-hexyl-2-hydroxy-4-methyl-2H-pyran-5-one
CID 67672574
8-(2-Hydroxyethyl)-6,6-dimethoxynonadec-7-en-9-one
CID 90723727
6-(2-Hydroxyethyl)-4,4-dimethoxypentadec-5-en-7-one
CID 91292112
[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-4-oxo-5-pentylcyclohexa-2,5-dien-1-yl] propanoate
CID 177067646
3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylcyclohexa-2,5-dien-1-one
CID 177067651
3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methoxy-6-pentylcyclohexa-2,5-dien-1-one
CID 177067656
[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-4-oxo-5-pentylcyclohexa-2,5-dien-1-yl] acetate
CID 177067668

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-(methoxymethoxy)-6-pentylcyclohexa-2,5-dien-1-one?
The IUPAC name of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-(methoxymethoxy)-6-pentylcyclohexa-2,5-dien-1-one (CID 177067673) is 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-(methoxymethoxy)-6-pentylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-(methoxymethoxy)-6-pentylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-(methoxymethoxy)-6-pentylcyclohexa-2,5-dien-1-one is CCCCCC1=CC(OCOC)C(C/C=C(\C)CCC=C(C)C)=C(O)C1=O.
What is the InChIKey of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-(methoxymethoxy)-6-pentylcyclohexa-2,5-dien-1-one?
The InChIKey is NVLOHHFDXSDSCZ-QGOAFFKASA-N. The full InChI is InChI=1S/C23H36O4/c1-6-7-8-12-19-15-21(27-16-26-5)20(23(25)22(19)24)14-13-18(4)11-9-10-17(2)3/h10,13,15,21,25H,6-9,11-12,14,16H2,1-5H3/b18-13+.
What are the key properties of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-(methoxymethoxy)-6-pentylcyclohexa-2,5-dien-1-one?
3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-(methoxymethoxy)-6-pentylcyclohexa-2,5-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 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-(methoxymethoxy)-6-pentylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 177067673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).