(3S,7R,11S)-1-ethoxy-3,7,11,15-tetramethylhexadecane

C22H46O — CID 90478341

IUPAC(3S,7R,11S)-1-ethoxy-3,7,11,15-tetramethylhexadecane
SMILESCCOCC[C@@H](C)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C
InChIInChI=1S/C22H46O/c1-7-23-18-17-22(6)16-10-15-21(5)14-9-13-20(4)12-8-11-19(2)3/h19-22H,7-18H2,1-6H3/t20-,21+,22-/m0/s1
InChIKeyMZGLUMCTSAXXFN-BDTNDASRSA-N
MW326.61 g/mol
LogP7.49
Rot. Bonds16

About (3S,7R,11S)-1-ethoxy-3,7,11,15-tetramethylhexadecane

(3S,7R,11S)-1-ethoxy-3,7,11,15-tetramethylhexadecane (PubChem CID 90478341) has the molecular formula C22H46O and a molecular weight of 326.61 g/mol. Its IUPAC name is (3S,7R,11S)-1-ethoxy-3,7,11,15-tetramethylhexadecane.

Molecular Properties

Compound Name(3S,7R,11S)-1-ethoxy-3,7,11,15-tetramethylhexadecane
PubChem CID90478341
Molecular FormulaC22H46O
Molecular Weight326.61 g/mol
Exact Mass326.35
IUPAC Name(3S,7R,11S)-1-ethoxy-3,7,11,15-tetramethylhexadecane
SMILESCCOCC[C@@H](C)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C
InChIInChI=1S/C22H46O/c1-7-23-18-17-22(6)16-10-15-21(5)14-9-13-20(4)12-8-11-19(2)3/h19-22H,7-18H2,1-6H3/t20-,21+,22-/m0/s1
InChIKeyMZGLUMCTSAXXFN-BDTNDASRSA-N
XLogP7.49
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.61
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,7R,11S)-1-ethoxy-3,7,11,15-tetramethylhexadecane?
The IUPAC name of (3S,7R,11S)-1-ethoxy-3,7,11,15-tetramethylhexadecane (CID 90478341) is (3S,7R,11S)-1-ethoxy-3,7,11,15-tetramethylhexadecane.
What is the SMILES notation for (3S,7R,11S)-1-ethoxy-3,7,11,15-tetramethylhexadecane?
The canonical SMILES for (3S,7R,11S)-1-ethoxy-3,7,11,15-tetramethylhexadecane is CCOCC[C@@H](C)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C.
What is the InChIKey of (3S,7R,11S)-1-ethoxy-3,7,11,15-tetramethylhexadecane?
The InChIKey is MZGLUMCTSAXXFN-BDTNDASRSA-N. The full InChI is InChI=1S/C22H46O/c1-7-23-18-17-22(6)16-10-15-21(5)14-9-13-20(4)12-8-11-19(2)3/h19-22H,7-18H2,1-6H3/t20-,21+,22-/m0/s1.
What are the key properties of (3S,7R,11S)-1-ethoxy-3,7,11,15-tetramethylhexadecane?
(3S,7R,11S)-1-ethoxy-3,7,11,15-tetramethylhexadecane has a molecular weight of 326.61 g/mol, XLogP of 7.49, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R,11S)-1-ethoxy-3,7,11,15-tetramethylhexadecane is sourced from PubChem (CID 90478341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).