9-amino-10-hexyl-10-octyloctadecan-9-ol

C32H67NO — CID 141310311

IUPAC9-amino-10-hexyl-10-octyloctadecan-9-ol
SMILESCCCCCCCCC(N)(O)C(CCCCCC)(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C32H67NO/c1-5-9-13-17-20-24-28-31(27-23-16-12-8-4,29-25-21-18-14-10-6-2)32(33,34)30-26-22-19-15-11-7-3/h34H,5-30,33H2,1-4H3
InChIKeyMYXIMHZFKFOCEL-UHFFFAOYSA-N
MW481.89 g/mol
LogP10.84
Rot. Bonds27

About 9-amino-10-hexyl-10-octyloctadecan-9-ol

9-amino-10-hexyl-10-octyloctadecan-9-ol (PubChem CID 141310311) has the molecular formula C32H67NO and a molecular weight of 481.89 g/mol. Its IUPAC name is 9-amino-10-hexyl-10-octyloctadecan-9-ol.

Molecular Properties

Compound Name9-amino-10-hexyl-10-octyloctadecan-9-ol
PubChem CID141310311
Molecular FormulaC32H67NO
Molecular Weight481.89 g/mol
Exact Mass481.52
IUPAC Name9-amino-10-hexyl-10-octyloctadecan-9-ol
SMILESCCCCCCCCC(N)(O)C(CCCCCC)(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C32H67NO/c1-5-9-13-17-20-24-28-31(27-23-16-12-8-4,29-25-21-18-14-10-6-2)32(33,34)30-26-22-19-15-11-7-3/h34H,5-30,33H2,1-4H3
InChIKeyMYXIMHZFKFOCEL-UHFFFAOYSA-N
XLogP10.84
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds27
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.89
LogP ≤ 510.84
H-Bond Donors ≤ 52
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

1-aminoundecane-1,1-diol
CID 21111671
1,1-diaminooctan-1-ol
CID 20507531
4-aminononane-1,1,1,2,2,3,3,4-octol
CID 90384650
5-butylhexadecan-5-amine
CID 22244897
2,2-dibutylheptane-1,1,1-triol
CID 19424783
2-amino-3,3-dimethylicosan-2-ol
CID 18539595
3,3-diethyl-2-methylheptadecan-2-amine
CID 139431028
2-amino-3,3-dimethyltridecan-2-ol
CID 175034140
3-amino-2-tetradecylpentane-1,2,3-triol
CID 54385531
triacontane-1,1,1-triol
CID 87376487
11-decylhenicosan-11-amine
CID 19847882
tetracosane-6,6-diamine
CID 154005419

Frequently Asked Questions

What is the IUPAC name of 9-amino-10-hexyl-10-octyloctadecan-9-ol?
The IUPAC name of 9-amino-10-hexyl-10-octyloctadecan-9-ol (CID 141310311) is 9-amino-10-hexyl-10-octyloctadecan-9-ol.
What is the SMILES notation for 9-amino-10-hexyl-10-octyloctadecan-9-ol?
The canonical SMILES for 9-amino-10-hexyl-10-octyloctadecan-9-ol is CCCCCCCCC(N)(O)C(CCCCCC)(CCCCCCCC)CCCCCCCC.
What is the InChIKey of 9-amino-10-hexyl-10-octyloctadecan-9-ol?
The InChIKey is MYXIMHZFKFOCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H67NO/c1-5-9-13-17-20-24-28-31(27-23-16-12-8-4,29-25-21-18-14-10-6-2)32(33,34)30-26-22-19-15-11-7-3/h34H,5-30,33H2,1-4H3.
What are the key properties of 9-amino-10-hexyl-10-octyloctadecan-9-ol?
9-amino-10-hexyl-10-octyloctadecan-9-ol has a molecular weight of 481.89 g/mol, XLogP of 10.84, 27 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-amino-10-hexyl-10-octyloctadecan-9-ol is sourced from PubChem (CID 141310311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).