3-[(3S,7R,11S)-3,7,11,15-tetramethylhexadecoxy]propan-1-ol

C23H48O2 — CID 54669601

IUPAC3-[(3S,7R,11S)-3,7,11,15-tetramethylhexadecoxy]propan-1-ol
SMILESCC(C)CCC[C@H](C)CCC[C@@H](C)CCC[C@H](C)CCOCCCO
InChIInChI=1S/C23H48O2/c1-20(2)10-6-11-21(3)12-7-13-22(4)14-8-15-23(5)16-19-25-18-9-17-24/h20-24H,6-19H2,1-5H3/t21-,22+,23-/m0/s1
InChIKeyRQCIAIINLIWFSQ-ZRBLBEILSA-N
MW356.64 g/mol
LogP6.85
Rot. Bonds18

About 3-[(3S,7R,11S)-3,7,11,15-tetramethylhexadecoxy]propan-1-ol

3-[(3S,7R,11S)-3,7,11,15-tetramethylhexadecoxy]propan-1-ol (PubChem CID 54669601) has the molecular formula C23H48O2 and a molecular weight of 356.64 g/mol. Its IUPAC name is 3-[(3S,7R,11S)-3,7,11,15-tetramethylhexadecoxy]propan-1-ol.

Molecular Properties

Compound Name3-[(3S,7R,11S)-3,7,11,15-tetramethylhexadecoxy]propan-1-ol
PubChem CID54669601
Molecular FormulaC23H48O2
Molecular Weight356.64 g/mol
Exact Mass356.37
IUPAC Name3-[(3S,7R,11S)-3,7,11,15-tetramethylhexadecoxy]propan-1-ol
SMILESCC(C)CCC[C@H](C)CCC[C@@H](C)CCC[C@H](C)CCOCCCO
InChIInChI=1S/C23H48O2/c1-20(2)10-6-11-21(3)12-7-13-22(4)14-8-15-23(5)16-19-25-18-9-17-24/h20-24H,6-19H2,1-5H3/t21-,22+,23-/m0/s1
InChIKeyRQCIAIINLIWFSQ-ZRBLBEILSA-N
XLogP6.85
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.64
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-[(3S,7R,11S)-3,7,11,15-tetramethylhexadecoxy]propan-1-ol?
The IUPAC name of 3-[(3S,7R,11S)-3,7,11,15-tetramethylhexadecoxy]propan-1-ol (CID 54669601) is 3-[(3S,7R,11S)-3,7,11,15-tetramethylhexadecoxy]propan-1-ol.
What is the SMILES notation for 3-[(3S,7R,11S)-3,7,11,15-tetramethylhexadecoxy]propan-1-ol?
The canonical SMILES for 3-[(3S,7R,11S)-3,7,11,15-tetramethylhexadecoxy]propan-1-ol is CC(C)CCC[C@H](C)CCC[C@@H](C)CCC[C@H](C)CCOCCCO.
What is the InChIKey of 3-[(3S,7R,11S)-3,7,11,15-tetramethylhexadecoxy]propan-1-ol?
The InChIKey is RQCIAIINLIWFSQ-ZRBLBEILSA-N. The full InChI is InChI=1S/C23H48O2/c1-20(2)10-6-11-21(3)12-7-13-22(4)14-8-15-23(5)16-19-25-18-9-17-24/h20-24H,6-19H2,1-5H3/t21-,22+,23-/m0/s1.
What are the key properties of 3-[(3S,7R,11S)-3,7,11,15-tetramethylhexadecoxy]propan-1-ol?
3-[(3S,7R,11S)-3,7,11,15-tetramethylhexadecoxy]propan-1-ol has a molecular weight of 356.64 g/mol, XLogP of 6.85, 18 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,7R,11S)-3,7,11,15-tetramethylhexadecoxy]propan-1-ol is sourced from PubChem (CID 54669601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).