16-aminohexadec-4-yne-3,6-diol

C16H31NO2 — CID 177314650

IUPAC16-aminohexadec-4-yne-3,6-diol
SMILESCCC(O)C#CC(O)CCCCCCCCCCN
InChIInChI=1S/C16H31NO2/c1-2-15(18)12-13-16(19)11-9-7-5-3-4-6-8-10-14-17/h15-16,18-19H,2-11,14,17H2,1H3
InChIKeyITNAFTVNHFETOJ-UHFFFAOYSA-N
MW269.43 g/mol
LogP2.59
Rot. Bonds11

About 16-aminohexadec-4-yne-3,6-diol

16-aminohexadec-4-yne-3,6-diol (PubChem CID 177314650) has the molecular formula C16H31NO2 and a molecular weight of 269.43 g/mol. Its IUPAC name is 16-aminohexadec-4-yne-3,6-diol.

Molecular Properties

Compound Name16-aminohexadec-4-yne-3,6-diol
PubChem CID177314650
Molecular FormulaC16H31NO2
Molecular Weight269.43 g/mol
Exact Mass269.24
IUPAC Name16-aminohexadec-4-yne-3,6-diol
SMILESCCC(O)C#CC(O)CCCCCCCCCCN
InChIInChI=1S/C16H31NO2/c1-2-15(18)12-13-16(19)11-9-7-5-3-4-6-8-10-14-17/h15-16,18-19H,2-11,14,17H2,1H3
InChIKeyITNAFTVNHFETOJ-UHFFFAOYSA-N
XLogP2.59
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.43
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

hexadec-12-yne-1,11,14-triol
CID 177314687
14-aminotetradecane-1,1-diol
CID 87370531
1-aminooctacosan-11-ol
CID 172994921
12-ethyltetradecan-1-amine
CID 87456130
dodecan-1-amine;bis(propan-2-ol)
CID 19742183
1-aminopentadecan-4-ol
CID 151480186
dec-3-yne-2,5-diol
CID 154189679
9,10-dioctylhenicosan-1-amine
CID 123803716
undecane-1,6-diamine
CID 18419788
octadecane-1,5-diamine
CID 154229011
5-hexyldodecan-1-amine
CID 129015386
nonadecane-1,13-diamine
CID 102135569

Frequently Asked Questions

What is the IUPAC name of 16-aminohexadec-4-yne-3,6-diol?
The IUPAC name of 16-aminohexadec-4-yne-3,6-diol (CID 177314650) is 16-aminohexadec-4-yne-3,6-diol.
What is the SMILES notation for 16-aminohexadec-4-yne-3,6-diol?
The canonical SMILES for 16-aminohexadec-4-yne-3,6-diol is CCC(O)C#CC(O)CCCCCCCCCCN.
What is the InChIKey of 16-aminohexadec-4-yne-3,6-diol?
The InChIKey is ITNAFTVNHFETOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO2/c1-2-15(18)12-13-16(19)11-9-7-5-3-4-6-8-10-14-17/h15-16,18-19H,2-11,14,17H2,1H3.
What are the key properties of 16-aminohexadec-4-yne-3,6-diol?
16-aminohexadec-4-yne-3,6-diol has a molecular weight of 269.43 g/mol, XLogP of 2.59, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 16-aminohexadec-4-yne-3,6-diol is sourced from PubChem (CID 177314650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).