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

C22H30N2O4 — CID 135539937

IUPAC3-[3-butan-2-ylimino-3-(2-hydroxy-6-oxocyclohexen-1-yl)propyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one
SMILESCCC(C)/N=C(\CCc1noc2c1C(=O)CC(C)(C)C2)C1=C(O)CCCC1=O
InChIInChI=1S/C22H30N2O4/c1-5-13(2)23-14(20-16(25)7-6-8-17(20)26)9-10-15-21-18(27)11-22(3,4)12-19(21)28-24-15/h13,25H,5-12H2,1-4H3/b23-14+
InChIKeyDGTQROVAZUOBRT-OEAKJJBVSA-N
MW386.49 g/mol
LogP4.57
Rot. Bonds6

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

3-[3-butan-2-ylimino-3-(2-hydroxy-6-oxocyclohexen-1-yl)propyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one (PubChem CID 135539937) has the molecular formula C22H30N2O4 and a molecular weight of 386.49 g/mol. Its IUPAC name is 3-[3-butan-2-ylimino-3-(2-hydroxy-6-oxocyclohexen-1-yl)propyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one.

Molecular Properties

Compound Name3-[3-butan-2-ylimino-3-(2-hydroxy-6-oxocyclohexen-1-yl)propyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one
PubChem CID135539937
Molecular FormulaC22H30N2O4
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Name3-[3-butan-2-ylimino-3-(2-hydroxy-6-oxocyclohexen-1-yl)propyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one
SMILESCCC(C)/N=C(\CCc1noc2c1C(=O)CC(C)(C)C2)C1=C(O)CCCC1=O
InChIInChI=1S/C22H30N2O4/c1-5-13(2)23-14(20-16(25)7-6-8-17(20)26)9-10-15-21-18(27)11-22(3,4)12-19(21)28-24-15/h13,25H,5-12H2,1-4H3/b23-14+
InChIKeyDGTQROVAZUOBRT-OEAKJJBVSA-N
XLogP4.57
TPSA92.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-butan-2-ylimino-3-(2-hydroxy-6-oxocyclohexen-1-yl)propyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one?
The IUPAC name of 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) is 3-[3-butan-2-ylimino-3-(2-hydroxy-6-oxocyclohexen-1-yl)propyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one.
What is the SMILES notation for 3-[3-butan-2-ylimino-3-(2-hydroxy-6-oxocyclohexen-1-yl)propyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one?
The canonical SMILES for 3-[3-butan-2-ylimino-3-(2-hydroxy-6-oxocyclohexen-1-yl)propyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one is CCC(C)/N=C(\CCc1noc2c1C(=O)CC(C)(C)C2)C1=C(O)CCCC1=O.
What is the InChIKey of 3-[3-butan-2-ylimino-3-(2-hydroxy-6-oxocyclohexen-1-yl)propyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one?
The InChIKey is DGTQROVAZUOBRT-OEAKJJBVSA-N. The full InChI is InChI=1S/C22H30N2O4/c1-5-13(2)23-14(20-16(25)7-6-8-17(20)26)9-10-15-21-18(27)11-22(3,4)12-19(21)28-24-15/h13,25H,5-12H2,1-4H3/b23-14+.
What are the key properties of 3-[3-butan-2-ylimino-3-(2-hydroxy-6-oxocyclohexen-1-yl)propyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one?
3-[3-butan-2-ylimino-3-(2-hydroxy-6-oxocyclohexen-1-yl)propyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one has a molecular weight of 386.49 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-butan-2-ylimino-3-(2-hydroxy-6-oxocyclohexen-1-yl)propyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one is sourced from PubChem (CID 135539937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).