N-(3,3-dimethylbutyl)-3-hexyl-4-oxocyclohexa-1,5-diene-1-carboxamide

C19H31NO2 — CID 59913417

IUPACN-(3,3-dimethylbutyl)-3-hexyl-4-oxocyclohexa-1,5-diene-1-carboxamide
SMILESCCCCCCC1C=C(C(=O)NCCC(C)(C)C)C=CC1=O
InChIInChI=1S/C19H31NO2/c1-5-6-7-8-9-15-14-16(10-11-17(15)21)18(22)20-13-12-19(2,3)4/h10-11,14-15H,5-9,12-13H2,1-4H3,(H,20,22)
InChIKeyGMRSLYZPPXVHIW-UHFFFAOYSA-N
MW305.46 g/mol
LogP4.19
Rot. Bonds8

About N-(3,3-dimethylbutyl)-3-hexyl-4-oxocyclohexa-1,5-diene-1-carboxamide

N-(3,3-dimethylbutyl)-3-hexyl-4-oxocyclohexa-1,5-diene-1-carboxamide (PubChem CID 59913417) has the molecular formula C19H31NO2 and a molecular weight of 305.46 g/mol. Its IUPAC name is N-(3,3-dimethylbutyl)-3-hexyl-4-oxocyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound NameN-(3,3-dimethylbutyl)-3-hexyl-4-oxocyclohexa-1,5-diene-1-carboxamide
PubChem CID59913417
Molecular FormulaC19H31NO2
Molecular Weight305.46 g/mol
Exact Mass305.24
IUPAC NameN-(3,3-dimethylbutyl)-3-hexyl-4-oxocyclohexa-1,5-diene-1-carboxamide
SMILESCCCCCCC1C=C(C(=O)NCCC(C)(C)C)C=CC1=O
InChIInChI=1S/C19H31NO2/c1-5-6-7-8-9-15-14-16(10-11-17(15)21)18(22)20-13-12-19(2,3)4/h10-11,14-15H,5-9,12-13H2,1-4H3,(H,20,22)
InChIKeyGMRSLYZPPXVHIW-UHFFFAOYSA-N
XLogP4.19
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.46
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethylbutyl)-3-hexyl-4-oxocyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of N-(3,3-dimethylbutyl)-3-hexyl-4-oxocyclohexa-1,5-diene-1-carboxamide (CID 59913417) is N-(3,3-dimethylbutyl)-3-hexyl-4-oxocyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for N-(3,3-dimethylbutyl)-3-hexyl-4-oxocyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for N-(3,3-dimethylbutyl)-3-hexyl-4-oxocyclohexa-1,5-diene-1-carboxamide is CCCCCCC1C=C(C(=O)NCCC(C)(C)C)C=CC1=O.
What is the InChIKey of N-(3,3-dimethylbutyl)-3-hexyl-4-oxocyclohexa-1,5-diene-1-carboxamide?
The InChIKey is GMRSLYZPPXVHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO2/c1-5-6-7-8-9-15-14-16(10-11-17(15)21)18(22)20-13-12-19(2,3)4/h10-11,14-15H,5-9,12-13H2,1-4H3,(H,20,22).
What are the key properties of N-(3,3-dimethylbutyl)-3-hexyl-4-oxocyclohexa-1,5-diene-1-carboxamide?
N-(3,3-dimethylbutyl)-3-hexyl-4-oxocyclohexa-1,5-diene-1-carboxamide has a molecular weight of 305.46 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethylbutyl)-3-hexyl-4-oxocyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 59913417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).