3-hydroxy-2-[N-[3-[3-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]propylamino]propyl]-C-(2-methylpropyl)carbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one

C32H53N3O4 — CID 137310457

IUPAC3-hydroxy-2-[N-[3-[3-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]propylamino]propyl]-C-(2-methylpropyl)carbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one
SMILESCC(C)C/C(=N\CCCNCCC/N=C(\CC(C)C)C1=C(O)CC(C)(C)CC1=O)C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C32H53N3O4/c1-21(2)15-23(29-25(36)17-31(5,6)18-26(29)37)34-13-9-11-33-12-10-14-35-24(16-22(3)4)30-27(38)19-32(7,8)20-28(30)39/h21-22,33,36,38H,9-20H2,1-8H3/b34-23+,35-24+
InChIKeySWPBVGBZYCEXEX-OBZMNYCPSA-N
MW543.79 g/mol
LogP6.73
Rot. Bonds14

About 3-hydroxy-2-[N-[3-[3-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]propylamino]propyl]-C-(2-methylpropyl)carbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one

3-hydroxy-2-[N-[3-[3-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]propylamino]propyl]-C-(2-methylpropyl)carbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 137310457) has the molecular formula C32H53N3O4 and a molecular weight of 543.79 g/mol. Its IUPAC name is 3-hydroxy-2-[N-[3-[3-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]propylamino]propyl]-C-(2-methylpropyl)carbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-2-[N-[3-[3-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]propylamino]propyl]-C-(2-methylpropyl)carbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one
PubChem CID137310457
Molecular FormulaC32H53N3O4
Molecular Weight543.79 g/mol
Exact Mass543.40
IUPAC Name3-hydroxy-2-[N-[3-[3-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]propylamino]propyl]-C-(2-methylpropyl)carbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one
SMILESCC(C)C/C(=N\CCCNCCC/N=C(\CC(C)C)C1=C(O)CC(C)(C)CC1=O)C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C32H53N3O4/c1-21(2)15-23(29-25(36)17-31(5,6)18-26(29)37)34-13-9-11-33-12-10-14-35-24(16-22(3)4)30-27(38)19-32(7,8)20-28(30)39/h21-22,33,36,38H,9-20H2,1-8H3/b34-23+,35-24+
InChIKeySWPBVGBZYCEXEX-OBZMNYCPSA-N
XLogP6.73
TPSA111.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.79
LogP ≤ 56.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[N-[3-[3-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]propylamino]propyl]-C-(2-methylpropyl)carbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-2-[N-[3-[3-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]propylamino]propyl]-C-(2-methylpropyl)carbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one (CID 137310457) is 3-hydroxy-2-[N-[3-[3-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]propylamino]propyl]-C-(2-methylpropyl)carbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-2-[N-[3-[3-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]propylamino]propyl]-C-(2-methylpropyl)carbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-2-[N-[3-[3-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]propylamino]propyl]-C-(2-methylpropyl)carbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one is CC(C)C/C(=N\CCCNCCC/N=C(\CC(C)C)C1=C(O)CC(C)(C)CC1=O)C1=C(O)CC(C)(C)CC1=O.
What is the InChIKey of 3-hydroxy-2-[N-[3-[3-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]propylamino]propyl]-C-(2-methylpropyl)carbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is SWPBVGBZYCEXEX-OBZMNYCPSA-N. The full InChI is InChI=1S/C32H53N3O4/c1-21(2)15-23(29-25(36)17-31(5,6)18-26(29)37)34-13-9-11-33-12-10-14-35-24(16-22(3)4)30-27(38)19-32(7,8)20-28(30)39/h21-22,33,36,38H,9-20H2,1-8H3/b34-23+,35-24+.
What are the key properties of 3-hydroxy-2-[N-[3-[3-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]propylamino]propyl]-C-(2-methylpropyl)carbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one?
3-hydroxy-2-[N-[3-[3-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]propylamino]propyl]-C-(2-methylpropyl)carbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 543.79 g/mol, XLogP of 6.73, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[N-[3-[3-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]propylamino]propyl]-C-(2-methylpropyl)carbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 137310457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).