3-amino-4,5-dioxoicosanal

C20H37NO3 — CID 56976787

IUPAC3-amino-4,5-dioxoicosanal
SMILESCCCCCCCCCCCCCCCC(=O)C(=O)C(N)CC=O
InChIInChI=1S/C20H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(23)20(24)18(21)16-17-22/h17-18H,2-16,21H2,1H3
InChIKeyZNNXTPQPNRWZPR-UHFFFAOYSA-N
MW339.52 g/mol
LogP4.52
Rot. Bonds18

About 3-amino-4,5-dioxoicosanal

3-amino-4,5-dioxoicosanal (PubChem CID 56976787) has the molecular formula C20H37NO3 and a molecular weight of 339.52 g/mol. Its IUPAC name is 3-amino-4,5-dioxoicosanal.

Molecular Properties

Compound Name3-amino-4,5-dioxoicosanal
PubChem CID56976787
Molecular FormulaC20H37NO3
Molecular Weight339.52 g/mol
Exact Mass339.28
IUPAC Name3-amino-4,5-dioxoicosanal
SMILESCCCCCCCCCCCCCCCC(=O)C(=O)C(N)CC=O
InChIInChI=1S/C20H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(23)20(24)18(21)16-17-22/h17-18H,2-16,21H2,1H3
InChIKeyZNNXTPQPNRWZPR-UHFFFAOYSA-N
XLogP4.52
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.52
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

nonatriacontane-16,17-dione
CID 175447711
octadecane-9,10-dione
CID 10902085
(2S)-2-amino-5,6-dioxohenicosanoic acid
CID 175716669
4-aminotetradec-1-en-5-one
CID 116606806
3-ethyldecane-4,5-dione
CID 141348149
6-hydroxypentadecane-7,8-dione
CID 57116193
(2S)-1,2-dihydroxydecane-3,4-dione
CID 25023206
4-amino-2-methyltetradecan-5-one
CID 116553430
octadecanamide;bis(propan-2-ol)
CID 90014672
2-amino-1-hydroxyoctadecan-3-one
CID 631
(2S)-2-aminopropanoic acid;decanoic acid
CID 89052337
1,2-dihydroxynonane-3,4-dione
CID 56664339

Frequently Asked Questions

What is the IUPAC name of 3-amino-4,5-dioxoicosanal?
The IUPAC name of 3-amino-4,5-dioxoicosanal (CID 56976787) is 3-amino-4,5-dioxoicosanal.
What is the SMILES notation for 3-amino-4,5-dioxoicosanal?
The canonical SMILES for 3-amino-4,5-dioxoicosanal is CCCCCCCCCCCCCCCC(=O)C(=O)C(N)CC=O.
What is the InChIKey of 3-amino-4,5-dioxoicosanal?
The InChIKey is ZNNXTPQPNRWZPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(23)20(24)18(21)16-17-22/h17-18H,2-16,21H2,1H3.
What are the key properties of 3-amino-4,5-dioxoicosanal?
3-amino-4,5-dioxoicosanal has a molecular weight of 339.52 g/mol, XLogP of 4.52, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4,5-dioxoicosanal is sourced from PubChem (CID 56976787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).