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

C21H32O3 — CID 177067651

IUPAC3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylcyclohexa-2,5-dien-1-one
SMILESCCCCCC1=CC(O)C(C/C=C(\C)CCC=C(C)C)=C(O)C1=O
InChIInChI=1S/C21H32O3/c1-5-6-7-11-17-14-19(22)18(21(24)20(17)23)13-12-16(4)10-8-9-15(2)3/h9,12,14,19,22,24H,5-8,10-11,13H2,1-4H3/b16-12+
InChIKeyCLUXAEXWTWBRRN-FOWTUZBSSA-N
MW332.48 g/mol
LogP5.33
Rot. Bonds9

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

3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylcyclohexa-2,5-dien-1-one (PubChem CID 177067651) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylcyclohexa-2,5-dien-1-one
PubChem CID177067651
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylcyclohexa-2,5-dien-1-one
SMILESCCCCCC1=CC(O)C(C/C=C(\C)CCC=C(C)C)=C(O)C1=O
InChIInChI=1S/C21H32O3/c1-5-6-7-11-17-14-19(22)18(21(24)20(17)23)13-12-16(4)10-8-9-15(2)3/h9,12,14,19,22,24H,5-8,10-11,13H2,1-4H3/b16-12+
InChIKeyCLUXAEXWTWBRRN-FOWTUZBSSA-N
XLogP5.33
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.48
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylcyclohexa-2,5-dien-1-one?
The IUPAC name of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylcyclohexa-2,5-dien-1-one (CID 177067651) is 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylcyclohexa-2,5-dien-1-one is CCCCCC1=CC(O)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]-2,4-dihydroxy-6-pentylcyclohexa-2,5-dien-1-one?
The InChIKey is CLUXAEXWTWBRRN-FOWTUZBSSA-N. The full InChI is InChI=1S/C21H32O3/c1-5-6-7-11-17-14-19(22)18(21(24)20(17)23)13-12-16(4)10-8-9-15(2)3/h9,12,14,19,22,24H,5-8,10-11,13H2,1-4H3/b16-12+.
What are the key properties of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylcyclohexa-2,5-dien-1-one?
3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylcyclohexa-2,5-dien-1-one has a molecular weight of 332.48 g/mol, XLogP of 5.33, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 177067651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).