2-(5-azido-1-hydroxypentylidene)-5,5-dimethylcyclohexane-1,3-dione

C13H19N3O3 — CID 162420861

IUPAC2-(5-azido-1-hydroxypentylidene)-5,5-dimethylcyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(=C(O)CCCCN=[N+]=[N-])C(=O)C1
InChIInChI=1S/C13H19N3O3/c1-13(2)7-10(18)12(11(19)8-13)9(17)5-3-4-6-15-16-14/h17H,3-8H2,1-2H3
InChIKeyQJAIZMFMRIWAOC-UHFFFAOYSA-N
MW265.31 g/mol
LogP3.24
Rot. Bonds5

About 2-(5-azido-1-hydroxypentylidene)-5,5-dimethylcyclohexane-1,3-dione

2-(5-azido-1-hydroxypentylidene)-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 162420861) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 2-(5-azido-1-hydroxypentylidene)-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(5-azido-1-hydroxypentylidene)-5,5-dimethylcyclohexane-1,3-dione
PubChem CID162420861
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name2-(5-azido-1-hydroxypentylidene)-5,5-dimethylcyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(=C(O)CCCCN=[N+]=[N-])C(=O)C1
InChIInChI=1S/C13H19N3O3/c1-13(2)7-10(18)12(11(19)8-13)9(17)5-3-4-6-15-16-14/h17H,3-8H2,1-2H3
InChIKeyQJAIZMFMRIWAOC-UHFFFAOYSA-N
XLogP3.24
TPSA103.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

2-(1-hydroxytetradecylidene)-5,5-dimethylcyclohexane-1,3-dione
CID 3850145
3-[[(2E)-2-[(4E)-4-[2-(2-carboxyethylimino)-4,4-dimethyl-6-oxocyclohexylidene]-1,4-dihydroxybutylidene]-5,5-dimethyl-3-oxocyclohexylidene]amino]propanoic acid
CID 135838661
methyl (4E)-4-hydroxy-4-[2-[6-[[(2E)-2-(1-hydroxy-4-methoxy-4-oxobutylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]hexylimino]-4,4-dimethyl-6-oxocyclohexylidene]butanoate
CID 135627264
9-azidononanoic acid
CID 15230549
16-azidohexadecan-2-one
CID 56624829
14-azidotetradecane-2,5-dione
CID 135040428
(2E)-2-(1-hydroxybutylidene)-5,5-dimethyl-3-propan-2-yliminocyclohexan-1-one
CID 135472566
2-(1-hydroxy-2-methylpropylidene)-5,5-dimethylcyclohexane-1,3-dione
CID 12709011
(2E)-2-(1-hydroxybutylidene)-3-[4-[[(2E)-2-(1-hydroxybutylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]phenyl]imino-5,5-dimethylcyclohexan-1-one
CID 135548072
3-benzylimino-2-(1-hydroxybutylidene)-5,5-dimethylcyclohexan-1-one
CID 135466684
6-azidohexanoyl chloride
CID 14580383
6-azido-N-methylhexanamide
CID 130188396

Frequently Asked Questions

What is the IUPAC name of 2-(5-azido-1-hydroxypentylidene)-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-(5-azido-1-hydroxypentylidene)-5,5-dimethylcyclohexane-1,3-dione (CID 162420861) is 2-(5-azido-1-hydroxypentylidene)-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-(5-azido-1-hydroxypentylidene)-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-(5-azido-1-hydroxypentylidene)-5,5-dimethylcyclohexane-1,3-dione is CC1(C)CC(=O)C(=C(O)CCCCN=[N+]=[N-])C(=O)C1.
What is the InChIKey of 2-(5-azido-1-hydroxypentylidene)-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is QJAIZMFMRIWAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-13(2)7-10(18)12(11(19)8-13)9(17)5-3-4-6-15-16-14/h17H,3-8H2,1-2H3.
What are the key properties of 2-(5-azido-1-hydroxypentylidene)-5,5-dimethylcyclohexane-1,3-dione?
2-(5-azido-1-hydroxypentylidene)-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 265.31 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-azido-1-hydroxypentylidene)-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 162420861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).