[(10E,14E,15E)-16-acetyloxy-2,14-bis(acetyloxymethylidene)-6,10-dimethyl-4-oxohexadeca-10,15-dienyl] acetate

C28H40O9 — CID 23426643

IUPAC[(10E,14E,15E)-16-acetyloxy-2,14-bis(acetyloxymethylidene)-6,10-dimethyl-4-oxohexadeca-10,15-dienyl] acetate
SMILESCC(=O)OC=C(COC(C)=O)CC(=O)CC(C)CCC/C(C)=C/CCC(/C=C/OC(C)=O)=C\OC(C)=O
InChIInChI=1S/C28H40O9/c1-20(10-8-12-26(17-35-23(4)30)13-14-34-22(3)29)9-7-11-21(2)15-28(33)16-27(18-36-24(5)31)19-37-25(6)32/h10,13-14,17-18,21H,7-9,11-12,15-16,19H2,1-6H3/b14-13+,20-10+,26-17+,27-18?
InChIKeyDNBVGRJMDFFMNP-FNABYQCCSA-N
MW520.62 g/mol
LogP5.40
Rot. Bonds17

About [(10E,14E,15E)-16-acetyloxy-2,14-bis(acetyloxymethylidene)-6,10-dimethyl-4-oxohexadeca-10,15-dienyl] acetate

[(10E,14E,15E)-16-acetyloxy-2,14-bis(acetyloxymethylidene)-6,10-dimethyl-4-oxohexadeca-10,15-dienyl] acetate (PubChem CID 23426643) has the molecular formula C28H40O9 and a molecular weight of 520.62 g/mol. Its IUPAC name is [(10E,14E,15E)-16-acetyloxy-2,14-bis(acetyloxymethylidene)-6,10-dimethyl-4-oxohexadeca-10,15-dienyl] acetate.

Molecular Properties

Compound Name[(10E,14E,15E)-16-acetyloxy-2,14-bis(acetyloxymethylidene)-6,10-dimethyl-4-oxohexadeca-10,15-dienyl] acetate
PubChem CID23426643
Molecular FormulaC28H40O9
Molecular Weight520.62 g/mol
Exact Mass520.27
IUPAC Name[(10E,14E,15E)-16-acetyloxy-2,14-bis(acetyloxymethylidene)-6,10-dimethyl-4-oxohexadeca-10,15-dienyl] acetate
SMILESCC(=O)OC=C(COC(C)=O)CC(=O)CC(C)CCC/C(C)=C/CCC(/C=C/OC(C)=O)=C\OC(C)=O
InChIInChI=1S/C28H40O9/c1-20(10-8-12-26(17-35-23(4)30)13-14-34-22(3)29)9-7-11-21(2)15-28(33)16-27(18-36-24(5)31)19-37-25(6)32/h10,13-14,17-18,21H,7-9,11-12,15-16,19H2,1-6H3/b14-13+,20-10+,26-17+,27-18?
InChIKeyDNBVGRJMDFFMNP-FNABYQCCSA-N
XLogP5.40
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.62
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(10E,14E,15E)-16-acetyloxy-2,14-bis(acetyloxymethylidene)-6,10-dimethyl-4-oxohexadeca-10,15-dienyl] acetate with MolForge

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Related Compounds

[3-(acetyloxymethylidene)-7,11,15-trimethylhexadeca-1,6,10-trienyl] acetate
CID 74051298
methyl (E,9R,13R)-5,9,13,17-tetramethyloctadec-4-enoate
CID 24840684
[(E,2Z,6S)-10-hydroxy-2-[(Z)-6-hydroxy-4-methylhex-4-enylidene]-6,10-dimethyl-7-oxoundec-8-enyl] acetate
CID 162866464
[(Z)-3,7,11,15-tetramethylhexadec-2-enyl] (Z)-5,9,13,17-tetramethyloctadec-4-enoate
CID 24840687
[(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] (E)-5,9,13,17-tetramethyloctadec-4-enoate
CID 89051937
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] (E)-7,11,15-trimethyl-3-oxohexadec-6-enoate
CID 122226049
1,2-dihydroxy-7,11,15,19-tetramethylicos-6-en-3-one
CID 175351685
[(2E,5E)-2-(2-iodoethylidene)-6,10-dimethylundeca-5,9-dienyl] acetate
CID 170742837
[(2E,6E)-2,6-dimethylocta-2,6-dienyl] acetate
CID 88547676
[(Z,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] (4Z,8E,12E,16E,20E,24Z,28E,32Z,36E)-5,9,13,17,21,25,29,33,37,41-decamethyldotetraconta-4,8,12,16,20,24,28,32,36,40-decaenoate
CID 24837759
(14E,19E)-2,6,10,14,20,24,28,32-octamethyltritriaconta-14,19-dien-17-one
CID 6272650
7,11-dimethyltridec-6-ene
CID 91025564

Frequently Asked Questions

What is the IUPAC name of [(10E,14E,15E)-16-acetyloxy-2,14-bis(acetyloxymethylidene)-6,10-dimethyl-4-oxohexadeca-10,15-dienyl] acetate?
The IUPAC name of [(10E,14E,15E)-16-acetyloxy-2,14-bis(acetyloxymethylidene)-6,10-dimethyl-4-oxohexadeca-10,15-dienyl] acetate (CID 23426643) is [(10E,14E,15E)-16-acetyloxy-2,14-bis(acetyloxymethylidene)-6,10-dimethyl-4-oxohexadeca-10,15-dienyl] acetate.
What is the SMILES notation for [(10E,14E,15E)-16-acetyloxy-2,14-bis(acetyloxymethylidene)-6,10-dimethyl-4-oxohexadeca-10,15-dienyl] acetate?
The canonical SMILES for [(10E,14E,15E)-16-acetyloxy-2,14-bis(acetyloxymethylidene)-6,10-dimethyl-4-oxohexadeca-10,15-dienyl] acetate is CC(=O)OC=C(COC(C)=O)CC(=O)CC(C)CCC/C(C)=C/CCC(/C=C/OC(C)=O)=C\OC(C)=O.
What is the InChIKey of [(10E,14E,15E)-16-acetyloxy-2,14-bis(acetyloxymethylidene)-6,10-dimethyl-4-oxohexadeca-10,15-dienyl] acetate?
The InChIKey is DNBVGRJMDFFMNP-FNABYQCCSA-N. The full InChI is InChI=1S/C28H40O9/c1-20(10-8-12-26(17-35-23(4)30)13-14-34-22(3)29)9-7-11-21(2)15-28(33)16-27(18-36-24(5)31)19-37-25(6)32/h10,13-14,17-18,21H,7-9,11-12,15-16,19H2,1-6H3/b14-13+,20-10+,26-17+,27-18?.
What are the key properties of [(10E,14E,15E)-16-acetyloxy-2,14-bis(acetyloxymethylidene)-6,10-dimethyl-4-oxohexadeca-10,15-dienyl] acetate?
[(10E,14E,15E)-16-acetyloxy-2,14-bis(acetyloxymethylidene)-6,10-dimethyl-4-oxohexadeca-10,15-dienyl] acetate has a molecular weight of 520.62 g/mol, XLogP of 5.40, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(10E,14E,15E)-16-acetyloxy-2,14-bis(acetyloxymethylidene)-6,10-dimethyl-4-oxohexadeca-10,15-dienyl] acetate is sourced from PubChem (CID 23426643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).