4-ethyl-1-[(Z)-(3,4,5,6-tetrahydroxy-2-methylhexylidene)amino]oxyheptane-2,5-dione

C16H29NO7 — CID 172937779

IUPAC4-ethyl-1-[(Z)-(3,4,5,6-tetrahydroxy-2-methylhexylidene)amino]oxyheptane-2,5-dione
SMILESCCC(=O)C(CC)CC(=O)CO/N=C\C(C)C(O)C(O)C(O)CO
InChIInChI=1S/C16H29NO7/c1-4-11(13(20)5-2)6-12(19)9-24-17-7-10(3)15(22)16(23)14(21)8-18/h7,10-11,14-16,18,21-23H,4-6,8-9H2,1-3H3/b17-7-
InChIKeyUUWAHJNONDLPJM-IDUWFGFVSA-N
MW347.41 g/mol
LogP-0.34
Rot. Bonds13

About 4-ethyl-1-[(Z)-(3,4,5,6-tetrahydroxy-2-methylhexylidene)amino]oxyheptane-2,5-dione

4-ethyl-1-[(Z)-(3,4,5,6-tetrahydroxy-2-methylhexylidene)amino]oxyheptane-2,5-dione (PubChem CID 172937779) has the molecular formula C16H29NO7 and a molecular weight of 347.41 g/mol. Its IUPAC name is 4-ethyl-1-[(Z)-(3,4,5,6-tetrahydroxy-2-methylhexylidene)amino]oxyheptane-2,5-dione.

Molecular Properties

Compound Name4-ethyl-1-[(Z)-(3,4,5,6-tetrahydroxy-2-methylhexylidene)amino]oxyheptane-2,5-dione
PubChem CID172937779
Molecular FormulaC16H29NO7
Molecular Weight347.41 g/mol
Exact Mass347.19
IUPAC Name4-ethyl-1-[(Z)-(3,4,5,6-tetrahydroxy-2-methylhexylidene)amino]oxyheptane-2,5-dione
SMILESCCC(=O)C(CC)CC(=O)CO/N=C\C(C)C(O)C(O)C(O)CO
InChIInChI=1S/C16H29NO7/c1-4-11(13(20)5-2)6-12(19)9-24-17-7-10(3)15(22)16(23)14(21)8-18/h7,10-11,14-16,18,21-23H,4-6,8-9H2,1-3H3/b17-7-
InChIKeyUUWAHJNONDLPJM-IDUWFGFVSA-N
XLogP-0.34
TPSA136.65 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 5-0.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(3,5,6-trihydroxy-2,4-dimethylhexylidene)amino]oxyacetic acid
CID 123356072
5-propanoylnonane-3,7-dione
CID 58659698
heptane-1,2,3,4,5-pentol
CID 21365644
(2R,3R,4S,5S)-heptane-1,2,3,4,5-pentol
CID 118101621
CID 87266813
CID 87266813
(2S,3S)-2-amino-3-methylpentanoic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 86617048
(2R,3S,4R,5S)-5-nitrosoheptane-1,2,3,4-tetrol
CID 163769371
acetic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 155668282
(2R)-2-(hydroxymethyl)butanoic acid
CID 11586303
2-ethyl-4-oxohexanoic acid
CID 71436970
(2R,3S,4R)-3,4,5-trihydroxy-2-methylpentanal
CID 121397580
[(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] 3-hydroxybutanoate
CID 87838346

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-[(Z)-(3,4,5,6-tetrahydroxy-2-methylhexylidene)amino]oxyheptane-2,5-dione?
The IUPAC name of 4-ethyl-1-[(Z)-(3,4,5,6-tetrahydroxy-2-methylhexylidene)amino]oxyheptane-2,5-dione (CID 172937779) is 4-ethyl-1-[(Z)-(3,4,5,6-tetrahydroxy-2-methylhexylidene)amino]oxyheptane-2,5-dione.
What is the SMILES notation for 4-ethyl-1-[(Z)-(3,4,5,6-tetrahydroxy-2-methylhexylidene)amino]oxyheptane-2,5-dione?
The canonical SMILES for 4-ethyl-1-[(Z)-(3,4,5,6-tetrahydroxy-2-methylhexylidene)amino]oxyheptane-2,5-dione is CCC(=O)C(CC)CC(=O)CO/N=C\C(C)C(O)C(O)C(O)CO.
What is the InChIKey of 4-ethyl-1-[(Z)-(3,4,5,6-tetrahydroxy-2-methylhexylidene)amino]oxyheptane-2,5-dione?
The InChIKey is UUWAHJNONDLPJM-IDUWFGFVSA-N. The full InChI is InChI=1S/C16H29NO7/c1-4-11(13(20)5-2)6-12(19)9-24-17-7-10(3)15(22)16(23)14(21)8-18/h7,10-11,14-16,18,21-23H,4-6,8-9H2,1-3H3/b17-7-.
What are the key properties of 4-ethyl-1-[(Z)-(3,4,5,6-tetrahydroxy-2-methylhexylidene)amino]oxyheptane-2,5-dione?
4-ethyl-1-[(Z)-(3,4,5,6-tetrahydroxy-2-methylhexylidene)amino]oxyheptane-2,5-dione has a molecular weight of 347.41 g/mol, XLogP of -0.34, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-[(Z)-(3,4,5,6-tetrahydroxy-2-methylhexylidene)amino]oxyheptane-2,5-dione is sourced from PubChem (CID 172937779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).