[(5E,7E,9E,18E,20E,22E,25E)-14,27-diacetyloxynonacosa-5,7,9,18,20,22,25-heptaen-1,12,15,28-tetrayn-3-yl] acetate

C35H36O6 — CID 6474656

IUPAC[(5E,7E,9E,18E,20E,22E,25E)-14,27-diacetyloxynonacosa-5,7,9,18,20,22,25-heptaen-1,12,15,28-tetrayn-3-yl] acetate
SMILESC#CC(/C=C/C/C=C/C=C/C=C/CC#CC(C#CC/C=C/C=C/C=C/CC(C#C)OC(C)=O)OC(C)=O)OC(C)=O
InChIInChI=1S/C35H36O6/c1-6-33(39-30(3)36)26-22-18-14-10-8-9-11-16-20-24-28-35(41-32(5)38)29-25-21-17-13-12-15-19-23-27-34(7-2)40-31(4)37/h1-2,8-17,19,22-23,26,33-35H,18,20-21,27H2,3-5H3/b9-8+,14-10+,15-12+,16-11+,17-13+,23-19+,26-22+
InChIKeyRHYRAAUUQAEZRB-PPMRZHSFSA-N
MW552.67 g/mol
LogP5.51
Rot. Bonds14

About [(5E,7E,9E,18E,20E,22E,25E)-14,27-diacetyloxynonacosa-5,7,9,18,20,22,25-heptaen-1,12,15,28-tetrayn-3-yl] acetate

[(5E,7E,9E,18E,20E,22E,25E)-14,27-diacetyloxynonacosa-5,7,9,18,20,22,25-heptaen-1,12,15,28-tetrayn-3-yl] acetate (PubChem CID 6474656) has the molecular formula C35H36O6 and a molecular weight of 552.67 g/mol. Its IUPAC name is [(5E,7E,9E,18E,20E,22E,25E)-14,27-diacetyloxynonacosa-5,7,9,18,20,22,25-heptaen-1,12,15,28-tetrayn-3-yl] acetate.

Molecular Properties

Compound Name[(5E,7E,9E,18E,20E,22E,25E)-14,27-diacetyloxynonacosa-5,7,9,18,20,22,25-heptaen-1,12,15,28-tetrayn-3-yl] acetate
PubChem CID6474656
Molecular FormulaC35H36O6
Molecular Weight552.67 g/mol
Exact Mass552.25
IUPAC Name[(5E,7E,9E,18E,20E,22E,25E)-14,27-diacetyloxynonacosa-5,7,9,18,20,22,25-heptaen-1,12,15,28-tetrayn-3-yl] acetate
SMILESC#CC(/C=C/C/C=C/C=C/C=C/CC#CC(C#CC/C=C/C=C/C=C/CC(C#C)OC(C)=O)OC(C)=O)OC(C)=O
InChIInChI=1S/C35H36O6/c1-6-33(39-30(3)36)26-22-18-14-10-8-9-11-16-20-24-28-35(41-32(5)38)29-25-21-17-13-12-15-19-23-27-34(7-2)40-31(4)37/h1-2,8-17,19,22-23,26,33-35H,18,20-21,27H2,3-5H3/b9-8+,14-10+,15-12+,16-11+,17-13+,23-19+,26-22+
InChIKeyRHYRAAUUQAEZRB-PPMRZHSFSA-N
XLogP5.51
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.67
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(5E,7E,9E,18E,20E,22E,25E)-14,27-diacetyloxynonacosa-5,7,9,18,20,22,25-heptaen-1,12,15,28-tetrayn-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 [(5E,7E,9E,18E,20E,22E,25E)-14,27-diacetyloxynonacosa-5,7,9,18,20,22,25-heptaen-1,12,15,28-tetrayn-3-yl] acetate?
The IUPAC name of [(5E,7E,9E,18E,20E,22E,25E)-14,27-diacetyloxynonacosa-5,7,9,18,20,22,25-heptaen-1,12,15,28-tetrayn-3-yl] acetate (CID 6474656) is [(5E,7E,9E,18E,20E,22E,25E)-14,27-diacetyloxynonacosa-5,7,9,18,20,22,25-heptaen-1,12,15,28-tetrayn-3-yl] acetate.
What is the SMILES notation for [(5E,7E,9E,18E,20E,22E,25E)-14,27-diacetyloxynonacosa-5,7,9,18,20,22,25-heptaen-1,12,15,28-tetrayn-3-yl] acetate?
The canonical SMILES for [(5E,7E,9E,18E,20E,22E,25E)-14,27-diacetyloxynonacosa-5,7,9,18,20,22,25-heptaen-1,12,15,28-tetrayn-3-yl] acetate is C#CC(/C=C/C/C=C/C=C/C=C/CC#CC(C#CC/C=C/C=C/C=C/CC(C#C)OC(C)=O)OC(C)=O)OC(C)=O.
What is the InChIKey of [(5E,7E,9E,18E,20E,22E,25E)-14,27-diacetyloxynonacosa-5,7,9,18,20,22,25-heptaen-1,12,15,28-tetrayn-3-yl] acetate?
The InChIKey is RHYRAAUUQAEZRB-PPMRZHSFSA-N. The full InChI is InChI=1S/C35H36O6/c1-6-33(39-30(3)36)26-22-18-14-10-8-9-11-16-20-24-28-35(41-32(5)38)29-25-21-17-13-12-15-19-23-27-34(7-2)40-31(4)37/h1-2,8-17,19,22-23,26,33-35H,18,20-21,27H2,3-5H3/b9-8+,14-10+,15-12+,16-11+,17-13+,23-19+,26-22+.
What are the key properties of [(5E,7E,9E,18E,20E,22E,25E)-14,27-diacetyloxynonacosa-5,7,9,18,20,22,25-heptaen-1,12,15,28-tetrayn-3-yl] acetate?
[(5E,7E,9E,18E,20E,22E,25E)-14,27-diacetyloxynonacosa-5,7,9,18,20,22,25-heptaen-1,12,15,28-tetrayn-3-yl] acetate has a molecular weight of 552.67 g/mol, XLogP of 5.51, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5E,7E,9E,18E,20E,22E,25E)-14,27-diacetyloxynonacosa-5,7,9,18,20,22,25-heptaen-1,12,15,28-tetrayn-3-yl] acetate is sourced from PubChem (CID 6474656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).