[(3R,7S,10R,11R)-10-hydroxy-3,7,11-trimethylhexadecyl] benzoate

C26H44O3 — CID 162845959

IUPAC[(3R,7S,10R,11R)-10-hydroxy-3,7,11-trimethylhexadecyl] benzoate
SMILESCCCCC[C@@H](C)[C@H](O)CC[C@@H](C)CCC[C@@H](C)CCOC(=O)c1ccccc1
InChIInChI=1S/C26H44O3/c1-5-6-8-14-23(4)25(27)18-17-21(2)12-11-13-22(3)19-20-29-26(28)24-15-9-7-10-16-24/h7,9-10,15-16,21-23,25,27H,5-6,8,11-14,17-20H2,1-4H3/t21-,22+,23+,25+/m0/s1
InChIKeyKWMDECCDBHDQSM-XJTUCQONSA-N
MW404.64 g/mol
LogP7.03
Rot. Bonds16

About [(3R,7S,10R,11R)-10-hydroxy-3,7,11-trimethylhexadecyl] benzoate

[(3R,7S,10R,11R)-10-hydroxy-3,7,11-trimethylhexadecyl] benzoate (PubChem CID 162845959) has the molecular formula C26H44O3 and a molecular weight of 404.64 g/mol. Its IUPAC name is [(3R,7S,10R,11R)-10-hydroxy-3,7,11-trimethylhexadecyl] benzoate.

Molecular Properties

Compound Name[(3R,7S,10R,11R)-10-hydroxy-3,7,11-trimethylhexadecyl] benzoate
PubChem CID162845959
Molecular FormulaC26H44O3
Molecular Weight404.64 g/mol
Exact Mass404.33
IUPAC Name[(3R,7S,10R,11R)-10-hydroxy-3,7,11-trimethylhexadecyl] benzoate
SMILESCCCCC[C@@H](C)[C@H](O)CC[C@@H](C)CCC[C@@H](C)CCOC(=O)c1ccccc1
InChIInChI=1S/C26H44O3/c1-5-6-8-14-23(4)25(27)18-17-21(2)12-11-13-22(3)19-20-29-26(28)24-15-9-7-10-16-24/h7,9-10,15-16,21-23,25,27H,5-6,8,11-14,17-20H2,1-4H3/t21-,22+,23+,25+/m0/s1
InChIKeyKWMDECCDBHDQSM-XJTUCQONSA-N
XLogP7.03
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.64
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 [(3R,7S,10R,11R)-10-hydroxy-3,7,11-trimethylhexadecyl] benzoate?
The IUPAC name of [(3R,7S,10R,11R)-10-hydroxy-3,7,11-trimethylhexadecyl] benzoate (CID 162845959) is [(3R,7S,10R,11R)-10-hydroxy-3,7,11-trimethylhexadecyl] benzoate.
What is the SMILES notation for [(3R,7S,10R,11R)-10-hydroxy-3,7,11-trimethylhexadecyl] benzoate?
The canonical SMILES for [(3R,7S,10R,11R)-10-hydroxy-3,7,11-trimethylhexadecyl] benzoate is CCCCC[C@@H](C)[C@H](O)CC[C@@H](C)CCC[C@@H](C)CCOC(=O)c1ccccc1.
What is the InChIKey of [(3R,7S,10R,11R)-10-hydroxy-3,7,11-trimethylhexadecyl] benzoate?
The InChIKey is KWMDECCDBHDQSM-XJTUCQONSA-N. The full InChI is InChI=1S/C26H44O3/c1-5-6-8-14-23(4)25(27)18-17-21(2)12-11-13-22(3)19-20-29-26(28)24-15-9-7-10-16-24/h7,9-10,15-16,21-23,25,27H,5-6,8,11-14,17-20H2,1-4H3/t21-,22+,23+,25+/m0/s1.
What are the key properties of [(3R,7S,10R,11R)-10-hydroxy-3,7,11-trimethylhexadecyl] benzoate?
[(3R,7S,10R,11R)-10-hydroxy-3,7,11-trimethylhexadecyl] benzoate has a molecular weight of 404.64 g/mol, XLogP of 7.03, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,7S,10R,11R)-10-hydroxy-3,7,11-trimethylhexadecyl] benzoate is sourced from PubChem (CID 162845959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).