[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] octadecanoate

C38H74O2 — CID 14486562

IUPAC[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
InChIInChI=1S/C38H74O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31-38(39)40-33-32-37(6)30-24-29-36(5)28-23-27-35(4)26-22-25-34(2)3/h32,34-36H,7-31,33H2,1-6H3/b37-32+/t35-,36-/m1/s1
InChIKeyGPIMVSWDTKPEPH-ALNKCMCLSA-N
MW563.01 g/mol
LogP13.18
Rot. Bonds30

About [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] octadecanoate

[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] octadecanoate (PubChem CID 14486562) has the molecular formula C38H74O2 and a molecular weight of 563.01 g/mol. Its IUPAC name is [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] octadecanoate.

Molecular Properties

Compound Name[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] octadecanoate
PubChem CID14486562
Molecular FormulaC38H74O2
Molecular Weight563.01 g/mol
Exact Mass562.57
IUPAC Name[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
InChIInChI=1S/C38H74O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31-38(39)40-33-32-37(6)30-24-29-36(5)28-23-27-35(4)26-22-25-34(2)3/h32,34-36H,7-31,33H2,1-6H3/b37-32+/t35-,36-/m1/s1
InChIKeyGPIMVSWDTKPEPH-ALNKCMCLSA-N
XLogP13.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds30
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.01
LogP ≤ 513.18
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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Frequently Asked Questions

What is the IUPAC name of [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] octadecanoate?
The IUPAC name of [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] octadecanoate (CID 14486562) is [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] octadecanoate.
What is the SMILES notation for [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] octadecanoate?
The canonical SMILES for [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C.
What is the InChIKey of [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] octadecanoate?
The InChIKey is GPIMVSWDTKPEPH-ALNKCMCLSA-N. The full InChI is InChI=1S/C38H74O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31-38(39)40-33-32-37(6)30-24-29-36(5)28-23-27-35(4)26-22-25-34(2)3/h32,34-36H,7-31,33H2,1-6H3/b37-32+/t35-,36-/m1/s1.
What are the key properties of [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] octadecanoate?
[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] octadecanoate has a molecular weight of 563.01 g/mol, XLogP of 13.18, 30 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] octadecanoate is sourced from PubChem (CID 14486562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).