(2R)-2-[(3R,7R)-3,7,15-trimethylhexadecoxy]-3-[(3S,7R,11S)-3,7,11-trimethyltridecoxy]propan-1-ol

C38H78O3 — CID 54669600

About (2R)-2-[(3R,7R)-3,7,15-trimethylhexadecoxy]-3-[(3S,7R,11S)-3,7,11-trimethyltridecoxy]propan-1-ol

(2R)-2-[(3R,7R)-3,7,15-trimethylhexadecoxy]-3-[(3S,7R,11S)-3,7,11-trimethyltridecoxy]propan-1-ol (PubChem CID 54669600) has the molecular formula C38H78O3 and a molecular weight of 583.04 g/mol. Its IUPAC name is (2R)-2-[(3R,7R)-3,7,15-trimethylhexadecoxy]-3-[(3S,7R,11S)-3,7,11-trimethyltridecoxy]propan-1-ol.

Molecular Properties

• Compound Name: (2R)-2-[(3R,7R)-3,7,15-trimethylhexadecoxy]-3-[(3S,7R,11S)-3,7,11-trimethyltridecoxy]propan-1-ol
• PubChem CID: 54669600
• Molecular Formula: C38H78O3
• Molecular Weight: 583.04 g/mol
• Exact Mass: 582.60
• IUPAC Name: (2R)-2-[(3R,7R)-3,7,15-trimethylhexadecoxy]-3-[(3S,7R,11S)-3,7,11-trimethyltridecoxy]propan-1-ol
• SMILES: CC[C@H](C)CCC[C@@H](C)CCC[C@H](C)CCOC[C@@H](CO)OCC[C@H](C)CCC[C@H](C)CCCCCCCC(C)C
• InChI: InChI=1S/C38H78O3/c1-9-33(4)20-15-21-35(6)23-17-24-36(7)26-28-40-31-38(30-39)41-29-27-37(8)25-16-22-34(5)19-14-12-10-11-13-18-32(2)3/h32-39H,9-31H2,1-8H3/t33-,34+,35+,36-,37+,38+/m0/s1
• InChIKey: KSEIPBJSHMAFIO-CDQOGRMBSA-N
• XLogP: 11.65
• TPSA: 38.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 31
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.04
LogP ≤ 5	11.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3R,7R)-3,7,15-trimethylhexadecoxy]-3-[(3S,7R,11S)-3,7,11-trimethyltridecoxy]propan-1-ol?

The IUPAC name of (2R)-2-[(3R,7R)-3,7,15-trimethylhexadecoxy]-3-[(3S,7R,11S)-3,7,11-trimethyltridecoxy]propan-1-ol (CID 54669600) is (2R)-2-[(3R,7R)-3,7,15-trimethylhexadecoxy]-3-[(3S,7R,11S)-3,7,11-trimethyltridecoxy]propan-1-ol.

What is the SMILES notation for (2R)-2-[(3R,7R)-3,7,15-trimethylhexadecoxy]-3-[(3S,7R,11S)-3,7,11-trimethyltridecoxy]propan-1-ol?

The canonical SMILES for (2R)-2-[(3R,7R)-3,7,15-trimethylhexadecoxy]-3-[(3S,7R,11S)-3,7,11-trimethyltridecoxy]propan-1-ol is CC[C@H](C)CCC[C@@H](C)CCC[C@H](C)CCOC[C@@H](CO)OCC[C@H](C)CCC[C@H](C)CCCCCCCC(C)C.

What is the InChIKey of (2R)-2-[(3R,7R)-3,7,15-trimethylhexadecoxy]-3-[(3S,7R,11S)-3,7,11-trimethyltridecoxy]propan-1-ol?

The InChIKey is KSEIPBJSHMAFIO-CDQOGRMBSA-N. The full InChI is InChI=1S/C38H78O3/c1-9-33(4)20-15-21-35(6)23-17-24-36(7)26-28-40-31-38(30-39)41-29-27-37(8)25-16-22-34(5)19-14-12-10-11-13-18-32(2)3/h32-39H,9-31H2,1-8H3/t33-,34+,35+,36-,37+,38+/m0/s1.

What are the key properties of (2R)-2-[(3R,7R)-3,7,15-trimethylhexadecoxy]-3-[(3S,7R,11S)-3,7,11-trimethyltridecoxy]propan-1-ol?

(2R)-2-[(3R,7R)-3,7,15-trimethylhexadecoxy]-3-[(3S,7R,11S)-3,7,11-trimethyltridecoxy]propan-1-ol has a molecular weight of 583.04 g/mol, XLogP of 11.65, 31 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(3R,7R)-3,7,15-trimethylhexadecoxy]-3-[(3S,7R,11S)-3,7,11-trimethyltridecoxy]propan-1-ol is sourced from PubChem (CID 54669600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).