oxalonitrile;1,2,3,4,5-pentahydroxyundecan-6-one

C13H22N2O6 — CID 175060803

IUPACoxalonitrile;1,2,3,4,5-pentahydroxyundecan-6-one
SMILESCCCCCC(=O)C(O)C(O)C(O)C(O)CO.N#CC#N
InChIInChI=1S/C11H22O6.C2N2/c1-2-3-4-5-7(13)9(15)11(17)10(16)8(14)6-12;3-1-2-4/h8-12,14-17H,2-6H2,1H3;
InChIKeyPJRUIZWTPXKYDT-UHFFFAOYSA-N
MW302.33 g/mol
LogP-1.39
Rot. Bonds9

About oxalonitrile;1,2,3,4,5-pentahydroxyundecan-6-one

oxalonitrile;1,2,3,4,5-pentahydroxyundecan-6-one (PubChem CID 175060803) has the molecular formula C13H22N2O6 and a molecular weight of 302.33 g/mol. Its IUPAC name is oxalonitrile;1,2,3,4,5-pentahydroxyundecan-6-one.

Molecular Properties

Compound Nameoxalonitrile;1,2,3,4,5-pentahydroxyundecan-6-one
PubChem CID175060803
Molecular FormulaC13H22N2O6
Molecular Weight302.33 g/mol
Exact Mass302.15
IUPAC Nameoxalonitrile;1,2,3,4,5-pentahydroxyundecan-6-one
SMILESCCCCCC(=O)C(O)C(O)C(O)C(O)CO.N#CC#N
InChIInChI=1S/C11H22O6.C2N2/c1-2-3-4-5-7(13)9(15)11(17)10(16)8(14)6-12;3-1-2-4/h8-12,14-17H,2-6H2,1H3;
InChIKeyPJRUIZWTPXKYDT-UHFFFAOYSA-N
XLogP-1.39
TPSA165.80 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 5-1.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1,2,3,4,5-pentahydroxytetracosan-6-one
CID 174434517
(2R,3R,4S,5S)-1,2,3,4,5-pentahydroxytridecan-6-one
CID 87273636
(2R,3R,4S,5S)-1,2,3,4,5-pentahydroxydodecan-6-one
CID 163366048
(2R,3S,4S,5R)-1,2,3,4,5-pentahydroxyoctadecan-6-one
CID 118678688
(2S,3R,4R,5R)-1,2,3,4,5,6-hexahydroxytetracosan-7-one
CID 141256889
(2R,3R,4S,5R)-1,2,3,4,5,6-hexahydroxypentadecan-7-one
CID 175836941
(6R,7S,8S,9R)-6,7,8,9,10-pentahydroxydecan-5-one
CID 139765419
(2R,3S,4R)-1,2,3,4-tetrahydroxynonan-5-one
CID 141072155
(2R,3R,4S,5R)-14-deuterio-1,2,3,4,5-pentahydroxytetradecan-6-one
CID 141214984
(2R,3R,4S,5S)-18-deuterio-1,2,3,4,5-pentahydroxyoctadecan-6-one
CID 164775554
(5R,6S,7R,8R)-1-heptadecoxy-5,6,7,8,9-pentahydroxynonan-4-one
CID 141065918
(2R,3R,4S,5R)-8-deuterio-1,2,3,4,5-pentahydroxypentadecan-6-one
CID 140874545

Frequently Asked Questions

What is the IUPAC name of oxalonitrile;1,2,3,4,5-pentahydroxyundecan-6-one?
The IUPAC name of oxalonitrile;1,2,3,4,5-pentahydroxyundecan-6-one (CID 175060803) is oxalonitrile;1,2,3,4,5-pentahydroxyundecan-6-one.
What is the SMILES notation for oxalonitrile;1,2,3,4,5-pentahydroxyundecan-6-one?
The canonical SMILES for oxalonitrile;1,2,3,4,5-pentahydroxyundecan-6-one is CCCCCC(=O)C(O)C(O)C(O)C(O)CO.N#CC#N.
What is the InChIKey of oxalonitrile;1,2,3,4,5-pentahydroxyundecan-6-one?
The InChIKey is PJRUIZWTPXKYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O6.C2N2/c1-2-3-4-5-7(13)9(15)11(17)10(16)8(14)6-12;3-1-2-4/h8-12,14-17H,2-6H2,1H3;.
What are the key properties of oxalonitrile;1,2,3,4,5-pentahydroxyundecan-6-one?
oxalonitrile;1,2,3,4,5-pentahydroxyundecan-6-one has a molecular weight of 302.33 g/mol, XLogP of -1.39, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for oxalonitrile;1,2,3,4,5-pentahydroxyundecan-6-one is sourced from PubChem (CID 175060803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).