2-(3,5-didodecyl-4-oxocyclohexa-2,5-dien-1-ylidene)acetonitrile

C32H53NO — CID 69001470

IUPAC2-(3,5-didodecyl-4-oxocyclohexa-2,5-dien-1-ylidene)acetonitrile
SMILESCCCCCCCCCCCCC1=CC(=CC#N)C=C(CCCCCCCCCCCC)C1=O
InChIInChI=1S/C32H53NO/c1-3-5-7-9-11-13-15-17-19-21-23-30-27-29(25-26-33)28-31(32(30)34)24-22-20-18-16-14-12-10-8-6-4-2/h25,27-28H,3-24H2,1-2H3
InChIKeyKBFVWSGGRYLSTJ-UHFFFAOYSA-N
MW467.78 g/mol
LogP10.49
Rot. Bonds22

About 2-(3,5-didodecyl-4-oxocyclohexa-2,5-dien-1-ylidene)acetonitrile

2-(3,5-didodecyl-4-oxocyclohexa-2,5-dien-1-ylidene)acetonitrile (PubChem CID 69001470) has the molecular formula C32H53NO and a molecular weight of 467.78 g/mol. Its IUPAC name is 2-(3,5-didodecyl-4-oxocyclohexa-2,5-dien-1-ylidene)acetonitrile.

Molecular Properties

Compound Name2-(3,5-didodecyl-4-oxocyclohexa-2,5-dien-1-ylidene)acetonitrile
PubChem CID69001470
Molecular FormulaC32H53NO
Molecular Weight467.78 g/mol
Exact Mass467.41
IUPAC Name2-(3,5-didodecyl-4-oxocyclohexa-2,5-dien-1-ylidene)acetonitrile
SMILESCCCCCCCCCCCCC1=CC(=CC#N)C=C(CCCCCCCCCCCC)C1=O
InChIInChI=1S/C32H53NO/c1-3-5-7-9-11-13-15-17-19-21-23-30-27-29(25-26-33)28-31(32(30)34)24-22-20-18-16-14-12-10-8-6-4-2/h25,27-28H,3-24H2,1-2H3
InChIKeyKBFVWSGGRYLSTJ-UHFFFAOYSA-N
XLogP10.49
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.78
LogP ≤ 510.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,6-diheptylcyclohexa-2,5-diene-1,4-dione
CID 169217749
2,5-dipentylcyclohexa-2,5-diene-1,4-dione
CID 11149332
2-heptylnaphthalene-1,4-dione
CID 3016258
3-chloro-2-methyl-5-tridecylcyclohexa-2,5-diene-1,4-dione
CID 14066044
2-hexylnaphthalene-1,4-dione
CID 14200725
2-heptylcyclohexa-2,5-diene-1,4-dione
CID 154029427
2-decyl-5-methoxycyclohexa-2,5-diene-1,4-dione
CID 15091458
3-pentadecylpyrrole-2,5-dione
CID 15598201
3-hexylfuran-2,5-dione
CID 15882442
2-hexadecyl-5-methylcyclohexa-2,5-diene-1,4-dione
CID 91743440
3-docosylpyrrole-2,5-dione
CID 57312811
3-tetradecylfuran-2,5-dione
CID 10565758

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-didodecyl-4-oxocyclohexa-2,5-dien-1-ylidene)acetonitrile?
The IUPAC name of 2-(3,5-didodecyl-4-oxocyclohexa-2,5-dien-1-ylidene)acetonitrile (CID 69001470) is 2-(3,5-didodecyl-4-oxocyclohexa-2,5-dien-1-ylidene)acetonitrile.
What is the SMILES notation for 2-(3,5-didodecyl-4-oxocyclohexa-2,5-dien-1-ylidene)acetonitrile?
The canonical SMILES for 2-(3,5-didodecyl-4-oxocyclohexa-2,5-dien-1-ylidene)acetonitrile is CCCCCCCCCCCCC1=CC(=CC#N)C=C(CCCCCCCCCCCC)C1=O.
What is the InChIKey of 2-(3,5-didodecyl-4-oxocyclohexa-2,5-dien-1-ylidene)acetonitrile?
The InChIKey is KBFVWSGGRYLSTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H53NO/c1-3-5-7-9-11-13-15-17-19-21-23-30-27-29(25-26-33)28-31(32(30)34)24-22-20-18-16-14-12-10-8-6-4-2/h25,27-28H,3-24H2,1-2H3.
What are the key properties of 2-(3,5-didodecyl-4-oxocyclohexa-2,5-dien-1-ylidene)acetonitrile?
2-(3,5-didodecyl-4-oxocyclohexa-2,5-dien-1-ylidene)acetonitrile has a molecular weight of 467.78 g/mol, XLogP of 10.49, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-didodecyl-4-oxocyclohexa-2,5-dien-1-ylidene)acetonitrile is sourced from PubChem (CID 69001470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).