[3-acetyl-4-(4-acetyl-4-acetyloxyhexa-1,5-dien-3-yl)oxyhexa-1,5-dien-3-yl] acetate

C20H26O7 — CID 88729508

IUPAC[3-acetyl-4-(4-acetyl-4-acetyloxyhexa-1,5-dien-3-yl)oxyhexa-1,5-dien-3-yl] acetate
SMILESC=CC(OC(C=C)C(C=C)(OC(C)=O)C(C)=O)C(C=C)(OC(C)=O)C(C)=O
InChIInChI=1S/C20H26O7/c1-9-17(19(11-3,13(5)21)26-15(7)23)25-18(10-2)20(12-4,14(6)22)27-16(8)24/h9-12,17-18H,1-4H2,5-8H3
InChIKeyZBHGVQKKSHCPQY-UHFFFAOYSA-N
MW378.42 g/mol
LogP2.27
Rot. Bonds12

About [3-acetyl-4-(4-acetyl-4-acetyloxyhexa-1,5-dien-3-yl)oxyhexa-1,5-dien-3-yl] acetate

[3-acetyl-4-(4-acetyl-4-acetyloxyhexa-1,5-dien-3-yl)oxyhexa-1,5-dien-3-yl] acetate (PubChem CID 88729508) has the molecular formula C20H26O7 and a molecular weight of 378.42 g/mol. Its IUPAC name is [3-acetyl-4-(4-acetyl-4-acetyloxyhexa-1,5-dien-3-yl)oxyhexa-1,5-dien-3-yl] acetate.

Molecular Properties

Compound Name[3-acetyl-4-(4-acetyl-4-acetyloxyhexa-1,5-dien-3-yl)oxyhexa-1,5-dien-3-yl] acetate
PubChem CID88729508
Molecular FormulaC20H26O7
Molecular Weight378.42 g/mol
Exact Mass378.17
IUPAC Name[3-acetyl-4-(4-acetyl-4-acetyloxyhexa-1,5-dien-3-yl)oxyhexa-1,5-dien-3-yl] acetate
SMILESC=CC(OC(C=C)C(C=C)(OC(C)=O)C(C)=O)C(C=C)(OC(C)=O)C(C)=O
InChIInChI=1S/C20H26O7/c1-9-17(19(11-3,13(5)21)26-15(7)23)25-18(10-2)20(12-4,14(6)22)27-16(8)24/h9-12,17-18H,1-4H2,5-8H3
InChIKeyZBHGVQKKSHCPQY-UHFFFAOYSA-N
XLogP2.27
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [3-acetyl-4-(4-acetyl-4-acetyloxyhexa-1,5-dien-3-yl)oxyhexa-1,5-dien-3-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-acetyl-4-(4-acetyl-4-acetyloxyhexa-1,5-dien-3-yl)oxyhexa-1,5-dien-3-yl] acetate?
The IUPAC name of [3-acetyl-4-(4-acetyl-4-acetyloxyhexa-1,5-dien-3-yl)oxyhexa-1,5-dien-3-yl] acetate (CID 88729508) is [3-acetyl-4-(4-acetyl-4-acetyloxyhexa-1,5-dien-3-yl)oxyhexa-1,5-dien-3-yl] acetate.
What is the SMILES notation for [3-acetyl-4-(4-acetyl-4-acetyloxyhexa-1,5-dien-3-yl)oxyhexa-1,5-dien-3-yl] acetate?
The canonical SMILES for [3-acetyl-4-(4-acetyl-4-acetyloxyhexa-1,5-dien-3-yl)oxyhexa-1,5-dien-3-yl] acetate is C=CC(OC(C=C)C(C=C)(OC(C)=O)C(C)=O)C(C=C)(OC(C)=O)C(C)=O.
What is the InChIKey of [3-acetyl-4-(4-acetyl-4-acetyloxyhexa-1,5-dien-3-yl)oxyhexa-1,5-dien-3-yl] acetate?
The InChIKey is ZBHGVQKKSHCPQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O7/c1-9-17(19(11-3,13(5)21)26-15(7)23)25-18(10-2)20(12-4,14(6)22)27-16(8)24/h9-12,17-18H,1-4H2,5-8H3.
What are the key properties of [3-acetyl-4-(4-acetyl-4-acetyloxyhexa-1,5-dien-3-yl)oxyhexa-1,5-dien-3-yl] acetate?
[3-acetyl-4-(4-acetyl-4-acetyloxyhexa-1,5-dien-3-yl)oxyhexa-1,5-dien-3-yl] acetate has a molecular weight of 378.42 g/mol, XLogP of 2.27, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyl-4-(4-acetyl-4-acetyloxyhexa-1,5-dien-3-yl)oxyhexa-1,5-dien-3-yl] acetate is sourced from PubChem (CID 88729508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).