1-aminooctadecane-1,2-diol

C18H39NO2 — CID 54498715

IUPAC1-aminooctadecane-1,2-diol
SMILESCCCCCCCCCCCCCCCCC(O)C(N)O
InChIInChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(20)18(19)21/h17-18,20-21H,2-16,19H2,1H3
InChIKeyYAXPSNRBILZBIG-UHFFFAOYSA-N
MW301.52 g/mol
LogP4.50
Rot. Bonds16

About 1-aminooctadecane-1,2-diol

1-aminooctadecane-1,2-diol (PubChem CID 54498715) has the molecular formula C18H39NO2 and a molecular weight of 301.52 g/mol. Its IUPAC name is 1-aminooctadecane-1,2-diol.

Molecular Properties

Compound Name1-aminooctadecane-1,2-diol
PubChem CID54498715
Molecular FormulaC18H39NO2
Molecular Weight301.52 g/mol
Exact Mass301.30
IUPAC Name1-aminooctadecane-1,2-diol
SMILESCCCCCCCCCCCCCCCCC(O)C(N)O
InChIInChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(20)18(19)21/h17-18,20-21H,2-16,19H2,1H3
InChIKeyYAXPSNRBILZBIG-UHFFFAOYSA-N
XLogP4.50
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.52
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

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CID 91509633
(2S,3S)-2-aminoundecan-3-ol
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CID 118194809
2-aminotetradecan-3-ol
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(8S,9S,12R,13R)-icosane-8,9,12,13-tetrol
CID 88872017
(4S,5S)-4-aminotridecan-5-ol
CID 10584805
(2S,3R)-2-amino-1-phosphanyloctadecane-1,3-diol
CID 141222321
(2S)-2-aminopentadecane-1,3-diol
CID 71424335
2-aminopentadecane-1,3-diol
CID 56979816
(2S,3R)-2-aminodocosane-1,3-diol
CID 10247786
pentadecane-4,5-diol
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1-aminohexadecan-1-ol
CID 21475561

Frequently Asked Questions

What is the IUPAC name of 1-aminooctadecane-1,2-diol?
The IUPAC name of 1-aminooctadecane-1,2-diol (CID 54498715) is 1-aminooctadecane-1,2-diol.
What is the SMILES notation for 1-aminooctadecane-1,2-diol?
The canonical SMILES for 1-aminooctadecane-1,2-diol is CCCCCCCCCCCCCCCCC(O)C(N)O.
What is the InChIKey of 1-aminooctadecane-1,2-diol?
The InChIKey is YAXPSNRBILZBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(20)18(19)21/h17-18,20-21H,2-16,19H2,1H3.
What are the key properties of 1-aminooctadecane-1,2-diol?
1-aminooctadecane-1,2-diol has a molecular weight of 301.52 g/mol, XLogP of 4.50, 16 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminooctadecane-1,2-diol is sourced from PubChem (CID 54498715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).