[2-(3,7-dimethylocta-2,6-dienyl)-5-hexyl-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate

C24H34O4 — CID 162903611

IUPAC[2-(3,7-dimethylocta-2,6-dienyl)-5-hexyl-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate
SMILESCCCCCCC1=CC(=O)C(CC=C(C)CCC=C(C)C)=C(OC(C)=O)C1=O
InChIInChI=1S/C24H34O4/c1-6-7-8-9-13-20-16-22(26)21(24(23(20)27)28-19(5)25)15-14-18(4)12-10-11-17(2)3/h11,14,16H,6-10,12-13,15H2,1-5H3
InChIKeyJSVCHTXKUKVLEG-UHFFFAOYSA-N
MW386.53 g/mol
LogP5.93
Rot. Bonds11

About [2-(3,7-dimethylocta-2,6-dienyl)-5-hexyl-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate

[2-(3,7-dimethylocta-2,6-dienyl)-5-hexyl-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate (PubChem CID 162903611) has the molecular formula C24H34O4 and a molecular weight of 386.53 g/mol. Its IUPAC name is [2-(3,7-dimethylocta-2,6-dienyl)-5-hexyl-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate.

Molecular Properties

Compound Name[2-(3,7-dimethylocta-2,6-dienyl)-5-hexyl-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate
PubChem CID162903611
Molecular FormulaC24H34O4
Molecular Weight386.53 g/mol
Exact Mass386.25
IUPAC Name[2-(3,7-dimethylocta-2,6-dienyl)-5-hexyl-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate
SMILESCCCCCCC1=CC(=O)C(CC=C(C)CCC=C(C)C)=C(OC(C)=O)C1=O
InChIInChI=1S/C24H34O4/c1-6-7-8-9-13-20-16-22(26)21(24(23(20)27)28-19(5)25)15-14-18(4)12-10-11-17(2)3/h11,14,16H,6-10,12-13,15H2,1-5H3
InChIKeyJSVCHTXKUKVLEG-UHFFFAOYSA-N
XLogP5.93
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.53
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(3,7-dimethylocta-2,6-dienyl)-5-hexyl-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate?
The IUPAC name of [2-(3,7-dimethylocta-2,6-dienyl)-5-hexyl-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate (CID 162903611) is [2-(3,7-dimethylocta-2,6-dienyl)-5-hexyl-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate.
What is the SMILES notation for [2-(3,7-dimethylocta-2,6-dienyl)-5-hexyl-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate?
The canonical SMILES for [2-(3,7-dimethylocta-2,6-dienyl)-5-hexyl-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate is CCCCCCC1=CC(=O)C(CC=C(C)CCC=C(C)C)=C(OC(C)=O)C1=O.
What is the InChIKey of [2-(3,7-dimethylocta-2,6-dienyl)-5-hexyl-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate?
The InChIKey is JSVCHTXKUKVLEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O4/c1-6-7-8-9-13-20-16-22(26)21(24(23(20)27)28-19(5)25)15-14-18(4)12-10-11-17(2)3/h11,14,16H,6-10,12-13,15H2,1-5H3.
What are the key properties of [2-(3,7-dimethylocta-2,6-dienyl)-5-hexyl-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate?
[2-(3,7-dimethylocta-2,6-dienyl)-5-hexyl-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate has a molecular weight of 386.53 g/mol, XLogP of 5.93, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,7-dimethylocta-2,6-dienyl)-5-hexyl-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate is sourced from PubChem (CID 162903611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).