3,7,11,15-tetramethylhexadec-2-enyl tetracosanoate

C44H86O2 — CID 91533823

IUPAC3,7,11,15-tetramethylhexadec-2-enyl tetracosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C44H86O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-37-44(45)46-39-38-43(6)36-30-35-42(5)34-29-33-41(4)32-28-31-40(2)3/h38,40-42H,7-37,39H2,1-6H3
InChIKeyUQXPECUYWKWXQA-UHFFFAOYSA-N
MW647.17 g/mol
LogP15.52
Rot. Bonds36

About 3,7,11,15-tetramethylhexadec-2-enyl tetracosanoate

3,7,11,15-tetramethylhexadec-2-enyl tetracosanoate (PubChem CID 91533823) has the molecular formula C44H86O2 and a molecular weight of 647.17 g/mol. Its IUPAC name is 3,7,11,15-tetramethylhexadec-2-enyl tetracosanoate.

Molecular Properties

Compound Name3,7,11,15-tetramethylhexadec-2-enyl tetracosanoate
PubChem CID91533823
Molecular FormulaC44H86O2
Molecular Weight647.17 g/mol
Exact Mass646.66
IUPAC Name3,7,11,15-tetramethylhexadec-2-enyl tetracosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C44H86O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-37-44(45)46-39-38-43(6)36-30-35-42(5)34-29-33-41(4)32-28-31-40(2)3/h38,40-42H,7-37,39H2,1-6H3
InChIKeyUQXPECUYWKWXQA-UHFFFAOYSA-N
XLogP15.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds36
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.17
LogP ≤ 515.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bis[(7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] decanedioate
CID 173326109
[(E)-3,7,11,15-tetramethylhexadec-2-enyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 20833825
[(Z)-3,7,11,15-tetramethylhexadec-2-enyl] (Z)-5,9,13,17-tetramethyloctadec-4-enoate
CID 24840687
[(E)-3,7,9,10-tetramethylundec-2-enyl] hexadecanoate
CID 134827986
[(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
[(3R)-3,7-dimethyloctyl] octadecanoate
CID 98525173
3,7,11,15-tetramethylhexadecyl octanoate
CID 87585610
[(2Z,7S,9R)-9-hydroxy-3,7,11-trimethyldodeca-2,10-dienyl] (Z)-octadec-9-enoate
CID 163093764
[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] prop-2-enoate
CID 139683375
7-O-(3,7-dimethyloctyl) 1-O-octyl heptanedioate
CID 91718434
7-O-[2-[[7-oxo-7-[(E)-3,7,11,15-tetramethylhexadec-2-enoxy]heptanoyl]oxymethyl]-3-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxy]propyl] 1-O-[(E)-3,7,11,15-tetramethylhexadec-2-enyl] heptanedioate
CID 176710491
4-O-(4-tert-butylcyclohexyl) 1-O-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] butanedioate
CID 162364376

Frequently Asked Questions

What is the IUPAC name of 3,7,11,15-tetramethylhexadec-2-enyl tetracosanoate?
The IUPAC name of 3,7,11,15-tetramethylhexadec-2-enyl tetracosanoate (CID 91533823) is 3,7,11,15-tetramethylhexadec-2-enyl tetracosanoate.
What is the SMILES notation for 3,7,11,15-tetramethylhexadec-2-enyl tetracosanoate?
The canonical SMILES for 3,7,11,15-tetramethylhexadec-2-enyl tetracosanoate is CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C.
What is the InChIKey of 3,7,11,15-tetramethylhexadec-2-enyl tetracosanoate?
The InChIKey is UQXPECUYWKWXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H86O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-37-44(45)46-39-38-43(6)36-30-35-42(5)34-29-33-41(4)32-28-31-40(2)3/h38,40-42H,7-37,39H2,1-6H3.
What are the key properties of 3,7,11,15-tetramethylhexadec-2-enyl tetracosanoate?
3,7,11,15-tetramethylhexadec-2-enyl tetracosanoate has a molecular weight of 647.17 g/mol, XLogP of 15.52, 36 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,11,15-tetramethylhexadec-2-enyl tetracosanoate is sourced from PubChem (CID 91533823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).