[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,6-dioxo-2-pentylcyclohexa-1,4-dien-1-yl] acetate

C23H32O4 — CID 175763233

IUPAC[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,6-dioxo-2-pentylcyclohexa-1,4-dien-1-yl] acetate
SMILESCCCCCC1=C(OC(C)=O)C(=O)C(C/C=C(\C)CCC=C(C)C)=CC1=O
InChIInChI=1S/C23H32O4/c1-6-7-8-12-20-21(25)15-19(22(26)23(20)27-18(5)24)14-13-17(4)11-9-10-16(2)3/h10,13,15H,6-9,11-12,14H2,1-5H3/b17-13+
InChIKeyPUAIWIDNIUVAIC-GHRIWEEISA-N
MW372.51 g/mol
LogP5.54
Rot. Bonds10

About [5-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,6-dioxo-2-pentylcyclohexa-1,4-dien-1-yl] acetate

[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,6-dioxo-2-pentylcyclohexa-1,4-dien-1-yl] acetate (PubChem CID 175763233) has the molecular formula C23H32O4 and a molecular weight of 372.51 g/mol. Its IUPAC name is [5-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,6-dioxo-2-pentylcyclohexa-1,4-dien-1-yl] acetate.

Molecular Properties

Compound Name[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,6-dioxo-2-pentylcyclohexa-1,4-dien-1-yl] acetate
PubChem CID175763233
Molecular FormulaC23H32O4
Molecular Weight372.51 g/mol
Exact Mass372.23
IUPAC Name[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,6-dioxo-2-pentylcyclohexa-1,4-dien-1-yl] acetate
SMILESCCCCCC1=C(OC(C)=O)C(=O)C(C/C=C(\C)CCC=C(C)C)=CC1=O
InChIInChI=1S/C23H32O4/c1-6-7-8-12-20-21(25)15-19(22(26)23(20)27-18(5)24)14-13-17(4)11-9-10-16(2)3/h10,13,15H,6-9,11-12,14H2,1-5H3/b17-13+
InChIKeyPUAIWIDNIUVAIC-GHRIWEEISA-N
XLogP5.54
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.51
LogP ≤ 55.54
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 [5-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,6-dioxo-2-pentylcyclohexa-1,4-dien-1-yl] acetate?
The IUPAC name of [5-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,6-dioxo-2-pentylcyclohexa-1,4-dien-1-yl] acetate (CID 175763233) is [5-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,6-dioxo-2-pentylcyclohexa-1,4-dien-1-yl] acetate.
What is the SMILES notation for [5-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,6-dioxo-2-pentylcyclohexa-1,4-dien-1-yl] acetate?
The canonical SMILES for [5-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,6-dioxo-2-pentylcyclohexa-1,4-dien-1-yl] acetate is CCCCCC1=C(OC(C)=O)C(=O)C(C/C=C(\C)CCC=C(C)C)=CC1=O.
What is the InChIKey of [5-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,6-dioxo-2-pentylcyclohexa-1,4-dien-1-yl] acetate?
The InChIKey is PUAIWIDNIUVAIC-GHRIWEEISA-N. The full InChI is InChI=1S/C23H32O4/c1-6-7-8-12-20-21(25)15-19(22(26)23(20)27-18(5)24)14-13-17(4)11-9-10-16(2)3/h10,13,15H,6-9,11-12,14H2,1-5H3/b17-13+.
What are the key properties of [5-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,6-dioxo-2-pentylcyclohexa-1,4-dien-1-yl] acetate?
[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,6-dioxo-2-pentylcyclohexa-1,4-dien-1-yl] acetate has a molecular weight of 372.51 g/mol, XLogP of 5.54, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,6-dioxo-2-pentylcyclohexa-1,4-dien-1-yl] acetate is sourced from PubChem (CID 175763233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).