(9E)-4-diazo-2,10-dimethyldodeca-9,11-dien-5-one

C14H22N2O — CID 100952015

IUPAC(9E)-4-diazo-2,10-dimethyldodeca-9,11-dien-5-one
SMILESC=C/C(C)=C/CCCC(=O)C(CC(C)C)=[N+]=[N-]
InChIInChI=1S/C14H22N2O/c1-5-12(4)8-6-7-9-14(17)13(16-15)10-11(2)3/h5,8,11H,1,6-7,9-10H2,2-4H3/b12-8+
InChIKeyJDNFWURAIDRAAV-XYOKQWHBSA-N
MW234.34 g/mol
LogP3.58
Rot. Bonds8

About (9E)-4-diazo-2,10-dimethyldodeca-9,11-dien-5-one

(9E)-4-diazo-2,10-dimethyldodeca-9,11-dien-5-one (PubChem CID 100952015) has the molecular formula C14H22N2O and a molecular weight of 234.34 g/mol. Its IUPAC name is (9E)-4-diazo-2,10-dimethyldodeca-9,11-dien-5-one.

Molecular Properties

Compound Name(9E)-4-diazo-2,10-dimethyldodeca-9,11-dien-5-one
PubChem CID100952015
Molecular FormulaC14H22N2O
Molecular Weight234.34 g/mol
Exact Mass234.17
IUPAC Name(9E)-4-diazo-2,10-dimethyldodeca-9,11-dien-5-one
SMILESC=C/C(C)=C/CCCC(=O)C(CC(C)C)=[N+]=[N-]
InChIInChI=1S/C14H22N2O/c1-5-12(4)8-6-7-9-14(17)13(16-15)10-11(2)3/h5,8,11H,1,6-7,9-10H2,2-4H3/b12-8+
InChIKeyJDNFWURAIDRAAV-XYOKQWHBSA-N
XLogP3.58
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (9E)-4-diazo-2,10-dimethyldodeca-9,11-dien-5-one?
The IUPAC name of (9E)-4-diazo-2,10-dimethyldodeca-9,11-dien-5-one (CID 100952015) is (9E)-4-diazo-2,10-dimethyldodeca-9,11-dien-5-one.
What is the SMILES notation for (9E)-4-diazo-2,10-dimethyldodeca-9,11-dien-5-one?
The canonical SMILES for (9E)-4-diazo-2,10-dimethyldodeca-9,11-dien-5-one is C=C/C(C)=C/CCCC(=O)C(CC(C)C)=[N+]=[N-].
What is the InChIKey of (9E)-4-diazo-2,10-dimethyldodeca-9,11-dien-5-one?
The InChIKey is JDNFWURAIDRAAV-XYOKQWHBSA-N. The full InChI is InChI=1S/C14H22N2O/c1-5-12(4)8-6-7-9-14(17)13(16-15)10-11(2)3/h5,8,11H,1,6-7,9-10H2,2-4H3/b12-8+.
What are the key properties of (9E)-4-diazo-2,10-dimethyldodeca-9,11-dien-5-one?
(9E)-4-diazo-2,10-dimethyldodeca-9,11-dien-5-one has a molecular weight of 234.34 g/mol, XLogP of 3.58, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (9E)-4-diazo-2,10-dimethyldodeca-9,11-dien-5-one is sourced from PubChem (CID 100952015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).