2-(2-hydroxyoctadecylazaniumyl)acetate

C20H41NO3 — CID 88681941

IUPAC2-(2-hydroxyoctadecylazaniumyl)acetate
SMILESCCCCCCCCCCCCCCCCC(O)C[NH2+]CC(=O)[O-]
InChIInChI=1S/C20H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(22)17-21-18-20(23)24/h19,21-22H,2-18H2,1H3,(H,23,24)
InChIKeyATKGVELDYASGQU-UHFFFAOYSA-N
MW343.55 g/mol
LogP2.53
Rot. Bonds19

About 2-(2-hydroxyoctadecylazaniumyl)acetate

2-(2-hydroxyoctadecylazaniumyl)acetate (PubChem CID 88681941) has the molecular formula C20H41NO3 and a molecular weight of 343.55 g/mol. Its IUPAC name is 2-(2-hydroxyoctadecylazaniumyl)acetate.

Molecular Properties

Compound Name2-(2-hydroxyoctadecylazaniumyl)acetate
PubChem CID88681941
Molecular FormulaC20H41NO3
Molecular Weight343.55 g/mol
Exact Mass343.31
IUPAC Name2-(2-hydroxyoctadecylazaniumyl)acetate
SMILESCCCCCCCCCCCCCCCCC(O)C[NH2+]CC(=O)[O-]
InChIInChI=1S/C20H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(22)17-21-18-20(23)24/h19,21-22H,2-18H2,1H3,(H,23,24)
InChIKeyATKGVELDYASGQU-UHFFFAOYSA-N
XLogP2.53
TPSA76.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.55
LogP ≤ 52.53
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

5-hydroxyoctadecanoate
CID 126456525
potassium 3-hydroxydodecanoate
CID 171061524
2-hydroxyoctadecyl(oxido)azanium
CID 88638350
2-hydroxytetradecyl(oxido)azanium
CID 87719559
(3S)-3-hydroxyoctanoate
CID 86308677
aluminum 12-hydroxyoctadecanoate
CID 21119248
sodium;dodecane-1,2-diol;acetate
CID 87531967
sodium (12S)-12-hydroxyoctadecanoate
CID 76956600
potassium 5-hydroxyhexadecanoate
CID 171774657
sodium;decane-1,2-diol;acetate
CID 162338833
CID 71432168
CID 71432168
8-hydroxydodecanoate
CID 155802527

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyoctadecylazaniumyl)acetate?
The IUPAC name of 2-(2-hydroxyoctadecylazaniumyl)acetate (CID 88681941) is 2-(2-hydroxyoctadecylazaniumyl)acetate.
What is the SMILES notation for 2-(2-hydroxyoctadecylazaniumyl)acetate?
The canonical SMILES for 2-(2-hydroxyoctadecylazaniumyl)acetate is CCCCCCCCCCCCCCCCC(O)C[NH2+]CC(=O)[O-].
What is the InChIKey of 2-(2-hydroxyoctadecylazaniumyl)acetate?
The InChIKey is ATKGVELDYASGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(22)17-21-18-20(23)24/h19,21-22H,2-18H2,1H3,(H,23,24).
What are the key properties of 2-(2-hydroxyoctadecylazaniumyl)acetate?
2-(2-hydroxyoctadecylazaniumyl)acetate has a molecular weight of 343.55 g/mol, XLogP of 2.53, 19 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyoctadecylazaniumyl)acetate is sourced from PubChem (CID 88681941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).