2-amino-1-hydroxyoctadecan-3-one

C18H37NO2 — CID 631

IUPAC2-amino-1-hydroxyoctadecan-3-one
SMILESCCCCCCCCCCCCCCCC(=O)C(N)CO
InChIInChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17,20H,2-16,19H2,1H3
InChIKeyKBUNOSOGGAARKZ-UHFFFAOYSA-N
MW299.50 g/mol
LogP4.36
Rot. Bonds16

About 2-amino-1-hydroxyoctadecan-3-one

2-amino-1-hydroxyoctadecan-3-one (PubChem CID 631) has the molecular formula C18H37NO2 and a molecular weight of 299.50 g/mol. Its IUPAC name is 2-amino-1-hydroxyoctadecan-3-one.

Molecular Properties

Compound Name2-amino-1-hydroxyoctadecan-3-one
PubChem CID631
Molecular FormulaC18H37NO2
Molecular Weight299.50 g/mol
Exact Mass299.28
IUPAC Name2-amino-1-hydroxyoctadecan-3-one
SMILESCCCCCCCCCCCCCCCC(=O)C(N)CO
InChIInChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17,20H,2-16,19H2,1H3
InChIKeyKBUNOSOGGAARKZ-UHFFFAOYSA-N
XLogP4.36
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.50
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-1-hydroxyoctadecan-3-one;hydrochloride
CID 56846070
(2S)-1,2-diaminotetradecan-3-one
CID 94859791
19-aminooctatriacontane-18,21-dione
CID 163964320
4-amino-2-methyltetradecan-5-one
CID 116553430
(2S)-2-amino-3-hydroxypropanoic acid;tetradecanamide
CID 87408831
4-aminotetradec-1-en-5-one
CID 116606806
(2S)-2,5-diamino-6-oxohenicosanoic acid
CID 22792812
4-aminododec-1-yn-5-one
CID 116606528
2,4-diamino-5-oxodecanoic acid
CID 138595877
(2R)-2-amino-3-hydroxy-N-octylpropanamide
CID 82675053
1,2-diamino-3-(hydroxymethyl)henicosan-4-one
CID 121302479
trisodium;1,2-diaminooctadecan-3-one;triacetate
CID 173291245

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-hydroxyoctadecan-3-one?
The IUPAC name of 2-amino-1-hydroxyoctadecan-3-one (CID 631) is 2-amino-1-hydroxyoctadecan-3-one.
What is the SMILES notation for 2-amino-1-hydroxyoctadecan-3-one?
The canonical SMILES for 2-amino-1-hydroxyoctadecan-3-one is CCCCCCCCCCCCCCCC(=O)C(N)CO.
What is the InChIKey of 2-amino-1-hydroxyoctadecan-3-one?
The InChIKey is KBUNOSOGGAARKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17,20H,2-16,19H2,1H3.
What are the key properties of 2-amino-1-hydroxyoctadecan-3-one?
2-amino-1-hydroxyoctadecan-3-one has a molecular weight of 299.50 g/mol, XLogP of 4.36, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-hydroxyoctadecan-3-one is sourced from PubChem (CID 631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).