3-[3-butylimino-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one

C24H34N2O4 — CID 135540170

IUPAC3-[3-butylimino-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one
SMILESCCCC/N=C(\CCc1noc2c1C(=O)CC(C)(C)C2)C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C24H34N2O4/c1-6-7-10-25-15(21-17(27)11-23(2,3)12-18(21)28)8-9-16-22-19(29)13-24(4,5)14-20(22)30-26-16/h27H,6-14H2,1-5H3/b25-15+
InChIKeyKINIGBHEOLXBEP-MFKUBSTISA-N
MW414.55 g/mol
LogP5.20
Rot. Bonds7

About 3-[3-butylimino-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one

3-[3-butylimino-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one (PubChem CID 135540170) has the molecular formula C24H34N2O4 and a molecular weight of 414.55 g/mol. Its IUPAC name is 3-[3-butylimino-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one.

Molecular Properties

Compound Name3-[3-butylimino-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one
PubChem CID135540170
Molecular FormulaC24H34N2O4
Molecular Weight414.55 g/mol
Exact Mass414.25
IUPAC Name3-[3-butylimino-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one
SMILESCCCC/N=C(\CCc1noc2c1C(=O)CC(C)(C)C2)C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C24H34N2O4/c1-6-7-10-25-15(21-17(27)11-23(2,3)12-18(21)28)8-9-16-22-19(29)13-24(4,5)14-20(22)30-26-16/h27H,6-14H2,1-5H3/b25-15+
InChIKeyKINIGBHEOLXBEP-MFKUBSTISA-N
XLogP5.20
TPSA92.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.55
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-(2-hydroxyethylimino)propyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one
CID 135540172
2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-(4-oxo-6,7-dihydro-5H-1,2-benzoxazol-3-yl)propylidene]amino]acetic acid
CID 135540073
3-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-(4-oxo-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-3-yl)propylidene]amino]propanoic acid
CID 135540306
3-[3-butan-2-ylimino-3-(2-hydroxy-6-oxocyclohexen-1-yl)propyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one
CID 135539937
3-[3-benzylimino-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one
CID 135540291
3-[3-butylimino-3-(2-hydroxy-6-oxocyclohexen-1-yl)propyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one
CID 135539996
3-[3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-(2-methylphenyl)iminopropyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one
CID 135540294
3-[3-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)-3-phenyliminopropyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one
CID 135540232
2-(N-ethyl-C-propylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 156754216
3-[[2-[3-(6,6-dimethyl-4-oxo-5,7-dihydro-1,2-benzoxazol-3-yl)-1-hydroxypropylidene]-5,5-dimethyl-3-oxocyclohexylidene]amino]propanoic acid
CID 135540162
3-[[(2Z)-2-[3-(6,6-dimethyl-4-oxo-5,7-dihydro-1,2-benzoxazol-3-yl)-1-hydroxypropylidene]-5,5-dimethyl-3-oxocyclohexylidene]amino]propanoic acid
CID 135627482
3-[3-(4,4-dimethyl-2-oxo-6-propan-2-yliminocyclohexylidene)-3-hydroxypropyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one
CID 135540141

Frequently Asked Questions

What is the IUPAC name of 3-[3-butylimino-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one?
The IUPAC name of 3-[3-butylimino-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one (CID 135540170) is 3-[3-butylimino-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one.
What is the SMILES notation for 3-[3-butylimino-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one?
The canonical SMILES for 3-[3-butylimino-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one is CCCC/N=C(\CCc1noc2c1C(=O)CC(C)(C)C2)C1=C(O)CC(C)(C)CC1=O.
What is the InChIKey of 3-[3-butylimino-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one?
The InChIKey is KINIGBHEOLXBEP-MFKUBSTISA-N. The full InChI is InChI=1S/C24H34N2O4/c1-6-7-10-25-15(21-17(27)11-23(2,3)12-18(21)28)8-9-16-22-19(29)13-24(4,5)14-20(22)30-26-16/h27H,6-14H2,1-5H3/b25-15+.
What are the key properties of 3-[3-butylimino-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one?
3-[3-butylimino-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one has a molecular weight of 414.55 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-butylimino-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one is sourced from PubChem (CID 135540170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).