[(3R,7S,11S)-3-hydroxy-3,7,11,15-tetramethylhexadecyl] benzoate

C27H46O3 — CID 163188054

IUPAC[(3R,7S,11S)-3-hydroxy-3,7,11,15-tetramethylhexadecyl] benzoate
SMILESCC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@@](C)(O)CCOC(=O)c1ccccc1
InChIInChI=1S/C27H46O3/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-19-27(5,29)20-21-30-26(28)25-17-7-6-8-18-25/h6-8,17-18,22-24,29H,9-16,19-21H2,1-5H3/t23-,24-,27+/m0/s1
InChIKeyGAMTYFUXKUANAW-NLJOTIRTSA-N
MW418.66 g/mol
LogP7.42
Rot. Bonds16

About [(3R,7S,11S)-3-hydroxy-3,7,11,15-tetramethylhexadecyl] benzoate

[(3R,7S,11S)-3-hydroxy-3,7,11,15-tetramethylhexadecyl] benzoate (PubChem CID 163188054) has the molecular formula C27H46O3 and a molecular weight of 418.66 g/mol. Its IUPAC name is [(3R,7S,11S)-3-hydroxy-3,7,11,15-tetramethylhexadecyl] benzoate.

Molecular Properties

Compound Name[(3R,7S,11S)-3-hydroxy-3,7,11,15-tetramethylhexadecyl] benzoate
PubChem CID163188054
Molecular FormulaC27H46O3
Molecular Weight418.66 g/mol
Exact Mass418.34
IUPAC Name[(3R,7S,11S)-3-hydroxy-3,7,11,15-tetramethylhexadecyl] benzoate
SMILESCC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@@](C)(O)CCOC(=O)c1ccccc1
InChIInChI=1S/C27H46O3/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-19-27(5,29)20-21-30-26(28)25-17-7-6-8-18-25/h6-8,17-18,22-24,29H,9-16,19-21H2,1-5H3/t23-,24-,27+/m0/s1
InChIKeyGAMTYFUXKUANAW-NLJOTIRTSA-N
XLogP7.42
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.66
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3R,7S,11S)-3-hydroxy-3,7,11,15-tetramethylhexadecyl] benzoate?
The IUPAC name of [(3R,7S,11S)-3-hydroxy-3,7,11,15-tetramethylhexadecyl] benzoate (CID 163188054) is [(3R,7S,11S)-3-hydroxy-3,7,11,15-tetramethylhexadecyl] benzoate.
What is the SMILES notation for [(3R,7S,11S)-3-hydroxy-3,7,11,15-tetramethylhexadecyl] benzoate?
The canonical SMILES for [(3R,7S,11S)-3-hydroxy-3,7,11,15-tetramethylhexadecyl] benzoate is CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@@](C)(O)CCOC(=O)c1ccccc1.
What is the InChIKey of [(3R,7S,11S)-3-hydroxy-3,7,11,15-tetramethylhexadecyl] benzoate?
The InChIKey is GAMTYFUXKUANAW-NLJOTIRTSA-N. The full InChI is InChI=1S/C27H46O3/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-19-27(5,29)20-21-30-26(28)25-17-7-6-8-18-25/h6-8,17-18,22-24,29H,9-16,19-21H2,1-5H3/t23-,24-,27+/m0/s1.
What are the key properties of [(3R,7S,11S)-3-hydroxy-3,7,11,15-tetramethylhexadecyl] benzoate?
[(3R,7S,11S)-3-hydroxy-3,7,11,15-tetramethylhexadecyl] benzoate has a molecular weight of 418.66 g/mol, XLogP of 7.42, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,7S,11S)-3-hydroxy-3,7,11,15-tetramethylhexadecyl] benzoate is sourced from PubChem (CID 163188054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).