[4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-6,10-dien-8-ynyl] icosa-5,8,11,14,17-pentaenoate

C39H54O6 — CID 85324381

IUPAC[4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-6,10-dien-8-ynyl] icosa-5,8,11,14,17-pentaenoate
SMILESCCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCCC(=COC(C)=O)C(CC=C(C)C#CC=C(C)C)OC(C)=O
InChIInChI=1S/C39H54O6/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/h8-9,11-12,14-15,17-18,20-21,25,28,32,38H,7,10,13,16,19,22-23,27,29-31H2,1-6H3
InChIKeyTWRGQYZSZNPUEM-UHFFFAOYSA-N
MW618.86 g/mol
LogP9.53
Rot. Bonds21

About [4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-6,10-dien-8-ynyl] icosa-5,8,11,14,17-pentaenoate

[4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-6,10-dien-8-ynyl] icosa-5,8,11,14,17-pentaenoate (PubChem CID 85324381) has the molecular formula C39H54O6 and a molecular weight of 618.86 g/mol. Its IUPAC name is [4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-6,10-dien-8-ynyl] icosa-5,8,11,14,17-pentaenoate.

Molecular Properties

Compound Name[4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-6,10-dien-8-ynyl] icosa-5,8,11,14,17-pentaenoate
PubChem CID85324381
Molecular FormulaC39H54O6
Molecular Weight618.86 g/mol
Exact Mass618.39
IUPAC Name[4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-6,10-dien-8-ynyl] icosa-5,8,11,14,17-pentaenoate
SMILESCCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCCC(=COC(C)=O)C(CC=C(C)C#CC=C(C)C)OC(C)=O
InChIInChI=1S/C39H54O6/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/h8-9,11-12,14-15,17-18,20-21,25,28,32,38H,7,10,13,16,19,22-23,27,29-31H2,1-6H3
InChIKeyTWRGQYZSZNPUEM-UHFFFAOYSA-N
XLogP9.53
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.86
LogP ≤ 59.53
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'}

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Related Compounds

[(3Z,6E)-4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-6,10-dien-8-ynyl] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate
CID 10941146
[(3Z,6E)-4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-6,10-dien-8-ynyl] (6E,9E,12E)-pentadeca-6,9,12-trienoate
CID 171119685
ethyl (5Z,8Z,11E,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 169439998
ethyl (5Z,8E,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 172866485
3-methylbutan-2-yl (5Z,8Z,11Z,14Z,17Z,20Z)-tricosa-5,8,11,14,17,20-hexaenoate
CID 140882591
3-methylbutyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 87642144
methyl (5E,8E)-undeca-5,8-dienoate
CID 102118348
2-propan-2-yloxyethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 87552870
(2-hydroxy-3-icosa-5,8,11,14,17-pentaenoyloxypropyl) icosa-5,8,11,14,17-pentaenoate
CID 54339551
24-methylpentacosyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 166097941
2,4-dimethylpentan-3-yl (E)-oct-5-enoate
CID 140637119
2-hydroxyethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 87552666

Frequently Asked Questions

What is the IUPAC name of [4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-6,10-dien-8-ynyl] icosa-5,8,11,14,17-pentaenoate?
The IUPAC name of [4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-6,10-dien-8-ynyl] icosa-5,8,11,14,17-pentaenoate (CID 85324381) is [4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-6,10-dien-8-ynyl] icosa-5,8,11,14,17-pentaenoate.
What is the SMILES notation for [4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-6,10-dien-8-ynyl] icosa-5,8,11,14,17-pentaenoate?
The canonical SMILES for [4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-6,10-dien-8-ynyl] icosa-5,8,11,14,17-pentaenoate is CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCCC(=COC(C)=O)C(CC=C(C)C#CC=C(C)C)OC(C)=O.
What is the InChIKey of [4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-6,10-dien-8-ynyl] icosa-5,8,11,14,17-pentaenoate?
The InChIKey is TWRGQYZSZNPUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H54O6/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/h8-9,11-12,14-15,17-18,20-21,25,28,32,38H,7,10,13,16,19,22-23,27,29-31H2,1-6H3.
What are the key properties of [4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-6,10-dien-8-ynyl] icosa-5,8,11,14,17-pentaenoate?
[4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-6,10-dien-8-ynyl] icosa-5,8,11,14,17-pentaenoate has a molecular weight of 618.86 g/mol, XLogP of 9.53, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-6,10-dien-8-ynyl] icosa-5,8,11,14,17-pentaenoate is sourced from PubChem (CID 85324381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).