2-(1-diazooctadecan-2-yl)cyclohexa-2,4-dien-1-one

C24H40N2O — CID 88597171

IUPAC2-(1-diazooctadecan-2-yl)cyclohexa-2,4-dien-1-one
SMILESCCCCCCCCCCCCCCCCC(C=[N+]=[N-])C1=CC=CCC1=O
InChIInChI=1S/C24H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22(21-26-25)23-19-16-17-20-24(23)27/h16-17,19,21-22H,2-15,18,20H2,1H3
InChIKeyIODFSGCLVSNQLI-UHFFFAOYSA-N
MW372.60 g/mol
LogP7.23
Rot. Bonds17

About 2-(1-diazooctadecan-2-yl)cyclohexa-2,4-dien-1-one

2-(1-diazooctadecan-2-yl)cyclohexa-2,4-dien-1-one (PubChem CID 88597171) has the molecular formula C24H40N2O and a molecular weight of 372.60 g/mol. Its IUPAC name is 2-(1-diazooctadecan-2-yl)cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name2-(1-diazooctadecan-2-yl)cyclohexa-2,4-dien-1-one
PubChem CID88597171
Molecular FormulaC24H40N2O
Molecular Weight372.60 g/mol
Exact Mass372.31
IUPAC Name2-(1-diazooctadecan-2-yl)cyclohexa-2,4-dien-1-one
SMILESCCCCCCCCCCCCCCCCC(C=[N+]=[N-])C1=CC=CCC1=O
InChIInChI=1S/C24H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22(21-26-25)23-19-16-17-20-24(23)27/h16-17,19,21-22H,2-15,18,20H2,1H3
InChIKeyIODFSGCLVSNQLI-UHFFFAOYSA-N
XLogP7.23
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.60
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-diazooctadecan-2-yl)cyclohexa-2,4-dien-1-one?
The IUPAC name of 2-(1-diazooctadecan-2-yl)cyclohexa-2,4-dien-1-one (CID 88597171) is 2-(1-diazooctadecan-2-yl)cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 2-(1-diazooctadecan-2-yl)cyclohexa-2,4-dien-1-one?
The canonical SMILES for 2-(1-diazooctadecan-2-yl)cyclohexa-2,4-dien-1-one is CCCCCCCCCCCCCCCCC(C=[N+]=[N-])C1=CC=CCC1=O.
What is the InChIKey of 2-(1-diazooctadecan-2-yl)cyclohexa-2,4-dien-1-one?
The InChIKey is IODFSGCLVSNQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22(21-26-25)23-19-16-17-20-24(23)27/h16-17,19,21-22H,2-15,18,20H2,1H3.
What are the key properties of 2-(1-diazooctadecan-2-yl)cyclohexa-2,4-dien-1-one?
2-(1-diazooctadecan-2-yl)cyclohexa-2,4-dien-1-one has a molecular weight of 372.60 g/mol, XLogP of 7.23, 17 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-diazooctadecan-2-yl)cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 88597171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).