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

C23H44O2 — CID 91752769

IUPAC[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] propanoate
SMILESCCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
InChIInChI=1S/C23H44O2/c1-7-23(24)25-18-17-22(6)16-10-15-21(5)14-9-13-20(4)12-8-11-19(2)3/h17,19-21H,7-16,18H2,1-6H3/b22-17+/t20-,21-/m1/s1
InChIKeyKJIHKRXSZYOFGU-DVRMEFSISA-N
MW352.60 g/mol
LogP7.32
Rot. Bonds15

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

[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] propanoate (PubChem CID 91752769) has the molecular formula C23H44O2 and a molecular weight of 352.60 g/mol. Its IUPAC name is [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] propanoate.

Molecular Properties

Compound Name[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] propanoate
PubChem CID91752769
Molecular FormulaC23H44O2
Molecular Weight352.60 g/mol
Exact Mass352.33
IUPAC Name[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] propanoate
SMILESCCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
InChIInChI=1S/C23H44O2/c1-7-23(24)25-18-17-22(6)16-10-15-21(5)14-9-13-20(4)12-8-11-19(2)3/h17,19-21H,7-16,18H2,1-6H3/b22-17+/t20-,21-/m1/s1
InChIKeyKJIHKRXSZYOFGU-DVRMEFSISA-N
XLogP7.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.60
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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] propanoate?
The IUPAC name of [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] propanoate (CID 91752769) is [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] propanoate.
What is the SMILES notation for [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] propanoate?
The canonical SMILES for [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] propanoate is CCC(=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] propanoate?
The InChIKey is KJIHKRXSZYOFGU-DVRMEFSISA-N. The full InChI is InChI=1S/C23H44O2/c1-7-23(24)25-18-17-22(6)16-10-15-21(5)14-9-13-20(4)12-8-11-19(2)3/h17,19-21H,7-16,18H2,1-6H3/b22-17+/t20-,21-/m1/s1.
What are the key properties of [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] propanoate?
[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] propanoate has a molecular weight of 352.60 g/mol, XLogP of 7.32, 15 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] propanoate is sourced from PubChem (CID 91752769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).