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

C34H66O2 — CID 14486554

IUPAC[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
InChIInChI=1S/C34H66O2/c1-7-8-9-10-11-12-13-14-15-16-17-27-34(35)36-29-28-33(6)26-20-25-32(5)24-19-23-31(4)22-18-21-30(2)3/h28,30-32H,7-27,29H2,1-6H3/b33-28+/t31-,32-/m1/s1
InChIKeyQYGFRANKWSAZOD-NTGYCHQQSA-N
MW506.90 g/mol
LogP11.62
Rot. Bonds26

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

[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] tetradecanoate (PubChem CID 14486554) has the molecular formula C34H66O2 and a molecular weight of 506.90 g/mol. Its IUPAC name is [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] tetradecanoate.

Molecular Properties

Compound Name[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] tetradecanoate
PubChem CID14486554
Molecular FormulaC34H66O2
Molecular Weight506.90 g/mol
Exact Mass506.51
IUPAC Name[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
InChIInChI=1S/C34H66O2/c1-7-8-9-10-11-12-13-14-15-16-17-27-34(35)36-29-28-33(6)26-20-25-32(5)24-19-23-31(4)22-18-21-30(2)3/h28,30-32H,7-27,29H2,1-6H3/b33-28+/t31-,32-/m1/s1
InChIKeyQYGFRANKWSAZOD-NTGYCHQQSA-N
XLogP11.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.90
LogP ≤ 511.62
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] tetradecanoate?
The IUPAC name of [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] tetradecanoate (CID 14486554) is [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] tetradecanoate.
What is the SMILES notation for [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] tetradecanoate?
The canonical SMILES for [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] tetradecanoate is CCCCCCCCCCCCCC(=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] tetradecanoate?
The InChIKey is QYGFRANKWSAZOD-NTGYCHQQSA-N. The full InChI is InChI=1S/C34H66O2/c1-7-8-9-10-11-12-13-14-15-16-17-27-34(35)36-29-28-33(6)26-20-25-32(5)24-19-23-31(4)22-18-21-30(2)3/h28,30-32H,7-27,29H2,1-6H3/b33-28+/t31-,32-/m1/s1.
What are the key properties of [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] tetradecanoate?
[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] tetradecanoate has a molecular weight of 506.90 g/mol, XLogP of 11.62, 26 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] tetradecanoate is sourced from PubChem (CID 14486554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).