2-(1-hydroxybutylidene)-3-[6-[[2-(1-hydroxybutylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]hexylimino]-5,5-dimethylcyclohexan-1-one

C30H48N2O4 — CID 135527973

IUPAC2-(1-hydroxybutylidene)-3-[6-[[2-(1-hydroxybutylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]hexylimino]-5,5-dimethylcyclohexan-1-one
SMILESCCCC(O)=C1C(=O)CC(C)(C)C/C1=N\CCCCCC/N=C1\CC(C)(C)CC(=O)C1=C(O)CCC
InChIInChI=1S/C30H48N2O4/c1-7-13-23(33)27-21(17-29(3,4)19-25(27)35)31-15-11-9-10-12-16-32-22-18-30(5,6)20-26(36)28(22)24(34)14-8-2/h33-34H,7-20H2,1-6H3/b27-23?,28-24?,31-21+,32-22+
InChIKeyIOCFKFSPJKFFDP-HRUNDJNCSA-N
MW500.72 g/mol
LogP7.43
Rot. Bonds11

About 2-(1-hydroxybutylidene)-3-[6-[[2-(1-hydroxybutylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]hexylimino]-5,5-dimethylcyclohexan-1-one

2-(1-hydroxybutylidene)-3-[6-[[2-(1-hydroxybutylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]hexylimino]-5,5-dimethylcyclohexan-1-one (PubChem CID 135527973) has the molecular formula C30H48N2O4 and a molecular weight of 500.72 g/mol. Its IUPAC name is 2-(1-hydroxybutylidene)-3-[6-[[2-(1-hydroxybutylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]hexylimino]-5,5-dimethylcyclohexan-1-one.

Molecular Properties

Compound Name2-(1-hydroxybutylidene)-3-[6-[[2-(1-hydroxybutylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]hexylimino]-5,5-dimethylcyclohexan-1-one
PubChem CID135527973
Molecular FormulaC30H48N2O4
Molecular Weight500.72 g/mol
Exact Mass500.36
IUPAC Name2-(1-hydroxybutylidene)-3-[6-[[2-(1-hydroxybutylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]hexylimino]-5,5-dimethylcyclohexan-1-one
SMILESCCCC(O)=C1C(=O)CC(C)(C)C/C1=N\CCCCCC/N=C1\CC(C)(C)CC(=O)C1=C(O)CCC
InChIInChI=1S/C30H48N2O4/c1-7-13-23(33)27-21(17-29(3,4)19-25(27)35)31-15-11-9-10-12-16-32-22-18-30(5,6)20-26(36)28(22)24(34)14-8-2/h33-34H,7-20H2,1-6H3/b27-23?,28-24?,31-21+,32-22+
InChIKeyIOCFKFSPJKFFDP-HRUNDJNCSA-N
XLogP7.43
TPSA99.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.72
LogP ≤ 57.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxybutylidene)-3-[6-[[2-(1-hydroxybutylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]hexylimino]-5,5-dimethylcyclohexan-1-one?
The IUPAC name of 2-(1-hydroxybutylidene)-3-[6-[[2-(1-hydroxybutylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]hexylimino]-5,5-dimethylcyclohexan-1-one (CID 135527973) is 2-(1-hydroxybutylidene)-3-[6-[[2-(1-hydroxybutylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]hexylimino]-5,5-dimethylcyclohexan-1-one.
What is the SMILES notation for 2-(1-hydroxybutylidene)-3-[6-[[2-(1-hydroxybutylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]hexylimino]-5,5-dimethylcyclohexan-1-one?
The canonical SMILES for 2-(1-hydroxybutylidene)-3-[6-[[2-(1-hydroxybutylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]hexylimino]-5,5-dimethylcyclohexan-1-one is CCCC(O)=C1C(=O)CC(C)(C)C/C1=N\CCCCCC/N=C1\CC(C)(C)CC(=O)C1=C(O)CCC.
What is the InChIKey of 2-(1-hydroxybutylidene)-3-[6-[[2-(1-hydroxybutylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]hexylimino]-5,5-dimethylcyclohexan-1-one?
The InChIKey is IOCFKFSPJKFFDP-HRUNDJNCSA-N. The full InChI is InChI=1S/C30H48N2O4/c1-7-13-23(33)27-21(17-29(3,4)19-25(27)35)31-15-11-9-10-12-16-32-22-18-30(5,6)20-26(36)28(22)24(34)14-8-2/h33-34H,7-20H2,1-6H3/b27-23?,28-24?,31-21+,32-22+.
What are the key properties of 2-(1-hydroxybutylidene)-3-[6-[[2-(1-hydroxybutylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]hexylimino]-5,5-dimethylcyclohexan-1-one?
2-(1-hydroxybutylidene)-3-[6-[[2-(1-hydroxybutylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]hexylimino]-5,5-dimethylcyclohexan-1-one has a molecular weight of 500.72 g/mol, XLogP of 7.43, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxybutylidene)-3-[6-[[2-(1-hydroxybutylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]hexylimino]-5,5-dimethylcyclohexan-1-one is sourced from PubChem (CID 135527973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).