3-amino-2,4,5-trihydroxynonadec-1-en-1-one

C19H37NO4 — CID 176525471

IUPAC3-amino-2,4,5-trihydroxynonadec-1-en-1-one
SMILESCCCCCCCCCCCCCCC(O)C(O)C(N)C(O)=C=O
InChIInChI=1S/C19H37NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(22)19(24)18(20)17(23)15-21/h16,18-19,22-24H,2-14,20H2,1H3
InChIKeyHBAIIGOOJUWVHM-UHFFFAOYSA-N
MW343.51 g/mol
LogP3.40
Rot. Bonds16

About 3-amino-2,4,5-trihydroxynonadec-1-en-1-one

3-amino-2,4,5-trihydroxynonadec-1-en-1-one (PubChem CID 176525471) has the molecular formula C19H37NO4 and a molecular weight of 343.51 g/mol. Its IUPAC name is 3-amino-2,4,5-trihydroxynonadec-1-en-1-one.

Molecular Properties

Compound Name3-amino-2,4,5-trihydroxynonadec-1-en-1-one
PubChem CID176525471
Molecular FormulaC19H37NO4
Molecular Weight343.51 g/mol
Exact Mass343.27
IUPAC Name3-amino-2,4,5-trihydroxynonadec-1-en-1-one
SMILESCCCCCCCCCCCCCCC(O)C(O)C(N)C(O)=C=O
InChIInChI=1S/C19H37NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(22)19(24)18(20)17(23)15-21/h16,18-19,22-24H,2-14,20H2,1H3
InChIKeyHBAIIGOOJUWVHM-UHFFFAOYSA-N
XLogP3.40
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.51
LogP ≤ 53.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

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Related Compounds

(2R,5S)-5-amino-1,2,6,7-tetrahydroxyoctadecane-3,4-dione
CID 90728942
1-aminooctadecane-1,2-diol
CID 54498715
2-aminodocosane-1,3,4-triol
CID 73238284
(2R,3S)-2-aminooctadecane-1,3,4-triol
CID 123143330
(2S,3S,4S)-2-aminohexadecane-1,3,4-triol
CID 163003966
nonacosane-14,15-diol
CID 91509633
ethyl 3-hydroxy-2-octyltetradecanoate
CID 175541999
ethyl (2R,3R)-2-amino-3-hydroxyhexadecanoate
CID 11638254
(2S,3S)-2-aminoundecan-3-ol
CID 132514193
tridecane-2,3,4-triol
CID 90443062
13-aminoheptacosan-12-ol
CID 118194809
2-aminotetradecan-3-ol
CID 10198494

Frequently Asked Questions

What is the IUPAC name of 3-amino-2,4,5-trihydroxynonadec-1-en-1-one?
The IUPAC name of 3-amino-2,4,5-trihydroxynonadec-1-en-1-one (CID 176525471) is 3-amino-2,4,5-trihydroxynonadec-1-en-1-one.
What is the SMILES notation for 3-amino-2,4,5-trihydroxynonadec-1-en-1-one?
The canonical SMILES for 3-amino-2,4,5-trihydroxynonadec-1-en-1-one is CCCCCCCCCCCCCCC(O)C(O)C(N)C(O)=C=O.
What is the InChIKey of 3-amino-2,4,5-trihydroxynonadec-1-en-1-one?
The InChIKey is HBAIIGOOJUWVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(22)19(24)18(20)17(23)15-21/h16,18-19,22-24H,2-14,20H2,1H3.
What are the key properties of 3-amino-2,4,5-trihydroxynonadec-1-en-1-one?
3-amino-2,4,5-trihydroxynonadec-1-en-1-one has a molecular weight of 343.51 g/mol, XLogP of 3.40, 16 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2,4,5-trihydroxynonadec-1-en-1-one is sourced from PubChem (CID 176525471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).