[(E)-3,7,9,10-tetramethylundec-2-enyl] hexadecanoate

C31H60O2 — CID 134827986

IUPAC[(E)-3,7,9,10-tetramethylundec-2-enyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC/C=C(\C)CCCC(C)CC(C)C(C)C
InChIInChI=1S/C31H60O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-31(32)33-25-24-28(4)21-20-22-29(5)26-30(6)27(2)3/h24,27,29-30H,7-23,25-26H2,1-6H3/b28-24+
InChIKeyQLZOAANSBMUVNL-ZZIIXHQDSA-N
MW464.82 g/mol
LogP10.45
Rot. Bonds23

About [(E)-3,7,9,10-tetramethylundec-2-enyl] hexadecanoate

[(E)-3,7,9,10-tetramethylundec-2-enyl] hexadecanoate (PubChem CID 134827986) has the molecular formula C31H60O2 and a molecular weight of 464.82 g/mol. Its IUPAC name is [(E)-3,7,9,10-tetramethylundec-2-enyl] hexadecanoate.

Molecular Properties

Compound Name[(E)-3,7,9,10-tetramethylundec-2-enyl] hexadecanoate
PubChem CID134827986
Molecular FormulaC31H60O2
Molecular Weight464.82 g/mol
Exact Mass464.46
IUPAC Name[(E)-3,7,9,10-tetramethylundec-2-enyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC/C=C(\C)CCCC(C)CC(C)C(C)C
InChIInChI=1S/C31H60O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-31(32)33-25-24-28(4)21-20-22-29(5)26-30(6)27(2)3/h24,27,29-30H,7-23,25-26H2,1-6H3/b28-24+
InChIKeyQLZOAANSBMUVNL-ZZIIXHQDSA-N
XLogP10.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.82
LogP ≤ 510.45
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

3,7,11,15-tetramethylhexadec-2-enyl tetracosanoate
CID 91533823
[(2Z,7S,9R)-9-hydroxy-3,7,11-trimethyldodeca-2,10-dienyl] (Z)-octadec-9-enoate
CID 163093764
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
[(2E)-3,7-dimethylocta-2,6-dienyl] dodecanoate
CID 6114709
3,7-dimethylocta-2,6-dienyl pentadecanoate
CID 173120607
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] decanoate
CID 56935986
[(2Z)-3,7-dimethylocta-2,6-dienyl] hexanoate
CID 12571389
[(Z)-3,7,11,15-tetramethylhexadec-2-enyl] (Z)-5,9,13,17-tetramethyloctadec-4-enoate
CID 24840687
[(E)-3-methylundec-2-enyl] acetate
CID 161431126
10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-octyl decanedioate
CID 91695258
[(2E,6Z,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] (Z)-octadec-9-enoate
CID 11421537

Frequently Asked Questions

What is the IUPAC name of [(E)-3,7,9,10-tetramethylundec-2-enyl] hexadecanoate?
The IUPAC name of [(E)-3,7,9,10-tetramethylundec-2-enyl] hexadecanoate (CID 134827986) is [(E)-3,7,9,10-tetramethylundec-2-enyl] hexadecanoate.
What is the SMILES notation for [(E)-3,7,9,10-tetramethylundec-2-enyl] hexadecanoate?
The canonical SMILES for [(E)-3,7,9,10-tetramethylundec-2-enyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC/C=C(\C)CCCC(C)CC(C)C(C)C.
What is the InChIKey of [(E)-3,7,9,10-tetramethylundec-2-enyl] hexadecanoate?
The InChIKey is QLZOAANSBMUVNL-ZZIIXHQDSA-N. The full InChI is InChI=1S/C31H60O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-31(32)33-25-24-28(4)21-20-22-29(5)26-30(6)27(2)3/h24,27,29-30H,7-23,25-26H2,1-6H3/b28-24+.
What are the key properties of [(E)-3,7,9,10-tetramethylundec-2-enyl] hexadecanoate?
[(E)-3,7,9,10-tetramethylundec-2-enyl] hexadecanoate has a molecular weight of 464.82 g/mol, XLogP of 10.45, 23 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3,7,9,10-tetramethylundec-2-enyl] hexadecanoate is sourced from PubChem (CID 134827986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).