[(3Z,6E)-4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-6,10-dien-8-ynyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate

C39H56O6 — CID 11072204

IUPAC[(3Z,6E)-4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-6,10-dien-8-ynyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate
SMILESCCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)OCC/C(=C/OC(C)=O)C(C/C=C(\C)C#CC=C(C)C)OC(C)=O
InChIInChI=1S/C39H56O6/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-39(42)43-31-30-37(32-44-35(5)40)38(45-36(6)41)29-28-34(4)26-24-25-33(2)3/h11-12,14-15,17-18,20-21,25,28,32,38H,7-10,13,16,19,22-23,27,29-31H2,1-6H3/b12-11+,15-14+,18-17+,21-20+,34-28+,37-32-
InChIKeyHVWIGCFYSVAXSU-VJAODPJBSA-N
MW620.87 g/mol
LogP9.75
Rot. Bonds22

About [(3Z,6E)-4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-6,10-dien-8-ynyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate

[(3Z,6E)-4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-6,10-dien-8-ynyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate (PubChem CID 11072204) has the molecular formula C39H56O6 and a molecular weight of 620.87 g/mol. Its IUPAC name is [(3Z,6E)-4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-6,10-dien-8-ynyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate.

Molecular Properties

Compound Name[(3Z,6E)-4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-6,10-dien-8-ynyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate
PubChem CID11072204
Molecular FormulaC39H56O6
Molecular Weight620.87 g/mol
Exact Mass620.41
IUPAC Name[(3Z,6E)-4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-6,10-dien-8-ynyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate
SMILESCCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)OCC/C(=C/OC(C)=O)C(C/C=C(\C)C#CC=C(C)C)OC(C)=O
InChIInChI=1S/C39H56O6/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-39(42)43-31-30-37(32-44-35(5)40)38(45-36(6)41)29-28-34(4)26-24-25-33(2)3/h11-12,14-15,17-18,20-21,25,28,32,38H,7-10,13,16,19,22-23,27,29-31H2,1-6H3/b12-11+,15-14+,18-17+,21-20+,34-28+,37-32-
InChIKeyHVWIGCFYSVAXSU-VJAODPJBSA-N
XLogP9.75
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.87
LogP ≤ 59.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3Z,6E)-4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-6,10-dien-8-ynyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate with MolForge

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Related Compounds

henicosyl icosa-5,8,11,14-tetraenoate
CID 174050726
[(9E,12E)-octadeca-9,12-dienyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 91750339
octyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 6437641
2-methylpropyl (8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 58356949
propyl icosa-8,11,14-trienoate
CID 54202296
tricosyl octadeca-9,12-dienoate
CID 162927514
tetradecyl octadeca-9,12-dienoate
CID 54019508
nonacosyl (9Z,12Z)-octadeca-9,12-dienoate
CID 166097965
bis(octadeca-9,12-dienyl) hexanedioate
CID 54408649
3-octadeca-9,12-dienoyloxypropyl octadeca-9,12-dienoate
CID 140749244
hexadecyl (9Z,12Z)-octadeca-9,12-dienoate
CID 6436521
1-O-[2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethyl] 5-O-propan-2-yl pentanedioate
CID 170008540

Frequently Asked Questions

What is the IUPAC name of [(3Z,6E)-4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-6,10-dien-8-ynyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate?
The IUPAC name of [(3Z,6E)-4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-6,10-dien-8-ynyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate (CID 11072204) is [(3Z,6E)-4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-6,10-dien-8-ynyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate.
What is the SMILES notation for [(3Z,6E)-4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-6,10-dien-8-ynyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate?
The canonical SMILES for [(3Z,6E)-4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-6,10-dien-8-ynyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate is CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)OCC/C(=C/OC(C)=O)C(C/C=C(\C)C#CC=C(C)C)OC(C)=O.
What is the InChIKey of [(3Z,6E)-4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-6,10-dien-8-ynyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate?
The InChIKey is HVWIGCFYSVAXSU-VJAODPJBSA-N. The full InChI is InChI=1S/C39H56O6/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-39(42)43-31-30-37(32-44-35(5)40)38(45-36(6)41)29-28-34(4)26-24-25-33(2)3/h11-12,14-15,17-18,20-21,25,28,32,38H,7-10,13,16,19,22-23,27,29-31H2,1-6H3/b12-11+,15-14+,18-17+,21-20+,34-28+,37-32-.
What are the key properties of [(3Z,6E)-4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-6,10-dien-8-ynyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate?
[(3Z,6E)-4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-6,10-dien-8-ynyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate has a molecular weight of 620.87 g/mol, XLogP of 9.75, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z,6E)-4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-6,10-dien-8-ynyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 11072204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).