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

C22H34O3 — CID 177067656

IUPAC3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methoxy-6-pentylcyclohexa-2,5-dien-1-one
SMILESCCCCCC1=CC(OC)C(C/C=C(\C)CCC=C(C)C)=C(O)C1=O
InChIInChI=1S/C22H34O3/c1-6-7-8-12-18-15-20(25-5)19(22(24)21(18)23)14-13-17(4)11-9-10-16(2)3/h10,13,15,20,24H,6-9,11-12,14H2,1-5H3/b17-13+
InChIKeyOXIYTOLAQPYUBB-GHRIWEEISA-N
MW346.51 g/mol
LogP5.99
Rot. Bonds10

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

3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methoxy-6-pentylcyclohexa-2,5-dien-1-one (PubChem CID 177067656) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methoxy-6-pentylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methoxy-6-pentylcyclohexa-2,5-dien-1-one
PubChem CID177067656
Molecular FormulaC22H34O3
Molecular Weight346.51 g/mol
Exact Mass346.25
IUPAC Name3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methoxy-6-pentylcyclohexa-2,5-dien-1-one
SMILESCCCCCC1=CC(OC)C(C/C=C(\C)CCC=C(C)C)=C(O)C1=O
InChIInChI=1S/C22H34O3/c1-6-7-8-12-18-15-20(25-5)19(22(24)21(18)23)14-13-17(4)11-9-10-16(2)3/h10,13,15,20,24H,6-9,11-12,14H2,1-5H3/b17-13+
InChIKeyOXIYTOLAQPYUBB-GHRIWEEISA-N
XLogP5.99
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.51
LogP ≤ 55.99
H-Bond Donors ≤ 51
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-hydroxy-4-methoxy-6-pentylcyclohexa-2,5-dien-1-one?
The IUPAC name of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methoxy-6-pentylcyclohexa-2,5-dien-1-one (CID 177067656) is 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methoxy-6-pentylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methoxy-6-pentylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methoxy-6-pentylcyclohexa-2,5-dien-1-one is CCCCCC1=CC(OC)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-methoxy-6-pentylcyclohexa-2,5-dien-1-one?
The InChIKey is OXIYTOLAQPYUBB-GHRIWEEISA-N. The full InChI is InChI=1S/C22H34O3/c1-6-7-8-12-18-15-20(25-5)19(22(24)21(18)23)14-13-17(4)11-9-10-16(2)3/h10,13,15,20,24H,6-9,11-12,14H2,1-5H3/b17-13+.
What are the key properties of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methoxy-6-pentylcyclohexa-2,5-dien-1-one?
3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methoxy-6-pentylcyclohexa-2,5-dien-1-one has a molecular weight of 346.51 g/mol, XLogP of 5.99, 10 rotatable bonds, 1 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-hydroxy-4-methoxy-6-pentylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 177067656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).