1-hexadecoxy-3,7,11,15-tetramethylhexadecan-1-ol

C36H74O2 — CID 176937133

IUPAC1-hexadecoxy-3,7,11,15-tetramethylhexadecan-1-ol
SMILESCCCCCCCCCCCCCCCCOC(O)CC(C)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C36H74O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-30-38-36(37)31-35(6)29-23-28-34(5)27-22-26-33(4)25-21-24-32(2)3/h32-37H,7-31H2,1-6H3
InChIKeyTUJKJEIISQQJPN-UHFFFAOYSA-N
MW538.99 g/mol
LogP12.27
Rot. Bonds30

About 1-hexadecoxy-3,7,11,15-tetramethylhexadecan-1-ol

1-hexadecoxy-3,7,11,15-tetramethylhexadecan-1-ol (PubChem CID 176937133) has the molecular formula C36H74O2 and a molecular weight of 538.99 g/mol. Its IUPAC name is 1-hexadecoxy-3,7,11,15-tetramethylhexadecan-1-ol.

Molecular Properties

Compound Name1-hexadecoxy-3,7,11,15-tetramethylhexadecan-1-ol
PubChem CID176937133
Molecular FormulaC36H74O2
Molecular Weight538.99 g/mol
Exact Mass538.57
IUPAC Name1-hexadecoxy-3,7,11,15-tetramethylhexadecan-1-ol
SMILESCCCCCCCCCCCCCCCCOC(O)CC(C)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C36H74O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-30-38-36(37)31-35(6)29-23-28-34(5)27-22-26-33(4)25-21-24-32(2)3/h32-37H,7-31H2,1-6H3
InChIKeyTUJKJEIISQQJPN-UHFFFAOYSA-N
XLogP12.27
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds30
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.99
LogP ≤ 512.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2,6-dimethylicosane
CID 54262109
2,6-dimethyltriacontane
CID 526581
2,6,10-trimethyldocosane
CID 175986851
2,6-dimethyltridecane
CID 524061
1-undecoxybutan-1-ol
CID 139971924
2,24,26-trimethyldotetracontane
CID 91249721
1-heptacontoxyethanol
CID 169098461
2,8-dimethylhexacosane
CID 91748840
2,6,10,14,19-pentamethyltetracosane
CID 6428632
2,6-dimethylundecane
CID 28453
2,44-dimethyltripentacontane
CID 123367078
2,10,16-trimethyloctacosane
CID 91748811

Frequently Asked Questions

What is the IUPAC name of 1-hexadecoxy-3,7,11,15-tetramethylhexadecan-1-ol?
The IUPAC name of 1-hexadecoxy-3,7,11,15-tetramethylhexadecan-1-ol (CID 176937133) is 1-hexadecoxy-3,7,11,15-tetramethylhexadecan-1-ol.
What is the SMILES notation for 1-hexadecoxy-3,7,11,15-tetramethylhexadecan-1-ol?
The canonical SMILES for 1-hexadecoxy-3,7,11,15-tetramethylhexadecan-1-ol is CCCCCCCCCCCCCCCCOC(O)CC(C)CCCC(C)CCCC(C)CCCC(C)C.
What is the InChIKey of 1-hexadecoxy-3,7,11,15-tetramethylhexadecan-1-ol?
The InChIKey is TUJKJEIISQQJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H74O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-30-38-36(37)31-35(6)29-23-28-34(5)27-22-26-33(4)25-21-24-32(2)3/h32-37H,7-31H2,1-6H3.
What are the key properties of 1-hexadecoxy-3,7,11,15-tetramethylhexadecan-1-ol?
1-hexadecoxy-3,7,11,15-tetramethylhexadecan-1-ol has a molecular weight of 538.99 g/mol, XLogP of 12.27, 30 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecoxy-3,7,11,15-tetramethylhexadecan-1-ol is sourced from PubChem (CID 176937133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).