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

C32H62O2 — CID 24837746

IUPAC[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
InChIInChI=1S/C32H62O2/c1-7-8-9-10-11-12-13-14-15-25-32(33)34-27-26-31(6)24-18-23-30(5)22-17-21-29(4)20-16-19-28(2)3/h26,28-30H,7-25,27H2,1-6H3/b31-26+/t29-,30-/m1/s1
InChIKeyAGWFXWWNJHQGIB-KONNFPMYSA-N
MW478.85 g/mol
LogP10.84
Rot. Bonds24

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

[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] dodecanoate (PubChem CID 24837746) has the molecular formula C32H62O2 and a molecular weight of 478.85 g/mol. Its IUPAC name is [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] dodecanoate.

Molecular Properties

Compound Name[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] dodecanoate
PubChem CID24837746
Molecular FormulaC32H62O2
Molecular Weight478.85 g/mol
Exact Mass478.47
IUPAC Name[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
InChIInChI=1S/C32H62O2/c1-7-8-9-10-11-12-13-14-15-25-32(33)34-27-26-31(6)24-18-23-30(5)22-17-21-29(4)20-16-19-28(2)3/h26,28-30H,7-25,27H2,1-6H3/b31-26+/t29-,30-/m1/s1
InChIKeyAGWFXWWNJHQGIB-KONNFPMYSA-N
XLogP10.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.85
LogP ≤ 510.84
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] dodecanoate?
The IUPAC name of [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] dodecanoate (CID 24837746) is [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] dodecanoate.
What is the SMILES notation for [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] dodecanoate?
The canonical SMILES for [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] dodecanoate is CCCCCCCCCCCC(=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] dodecanoate?
The InChIKey is AGWFXWWNJHQGIB-KONNFPMYSA-N. The full InChI is InChI=1S/C32H62O2/c1-7-8-9-10-11-12-13-14-15-25-32(33)34-27-26-31(6)24-18-23-30(5)22-17-21-29(4)20-16-19-28(2)3/h26,28-30H,7-25,27H2,1-6H3/b31-26+/t29-,30-/m1/s1.
What are the key properties of [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] dodecanoate?
[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] dodecanoate has a molecular weight of 478.85 g/mol, XLogP of 10.84, 24 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] dodecanoate is sourced from PubChem (CID 24837746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).