(2E)-2-(1-hydroxybutylidene)-3-[4-[[(2E)-2-(1-hydroxybutylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]phenyl]imino-5,5-dimethylcyclohexan-1-one

C30H40N2O4 — CID 135548072

IUPAC(2E)-2-(1-hydroxybutylidene)-3-[4-[[(2E)-2-(1-hydroxybutylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]phenyl]imino-5,5-dimethylcyclohexan-1-one
SMILESCCC/C(O)=C1\C(=O)CC(C)(C)C\C1=N/c1ccc(/N=C2\CC(C)(C)CC(=O)\C2=C(\O)CCC)cc1
InChIInChI=1S/C30H40N2O4/c1-7-9-23(33)27-21(15-29(3,4)17-25(27)35)31-19-11-13-20(14-12-19)32-22-16-30(5,6)18-26(36)28(22)24(34)10-8-2/h11-14,33-34H,7-10,15-18H2,1-6H3/b27-23+,28-24+,31-21+,32-22+
InChIKeyLWVLDNIEZOXZPP-GJEXTECTSA-N
MW492.66 g/mol
LogP7.83
Rot. Bonds6

About (2E)-2-(1-hydroxybutylidene)-3-[4-[[(2E)-2-(1-hydroxybutylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]phenyl]imino-5,5-dimethylcyclohexan-1-one

(2E)-2-(1-hydroxybutylidene)-3-[4-[[(2E)-2-(1-hydroxybutylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]phenyl]imino-5,5-dimethylcyclohexan-1-one (PubChem CID 135548072) has the molecular formula C30H40N2O4 and a molecular weight of 492.66 g/mol. Its IUPAC name is (2E)-2-(1-hydroxybutylidene)-3-[4-[[(2E)-2-(1-hydroxybutylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]phenyl]imino-5,5-dimethylcyclohexan-1-one.

Molecular Properties

Compound Name(2E)-2-(1-hydroxybutylidene)-3-[4-[[(2E)-2-(1-hydroxybutylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]phenyl]imino-5,5-dimethylcyclohexan-1-one
PubChem CID135548072
Molecular FormulaC30H40N2O4
Molecular Weight492.66 g/mol
Exact Mass492.30
IUPAC Name(2E)-2-(1-hydroxybutylidene)-3-[4-[[(2E)-2-(1-hydroxybutylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]phenyl]imino-5,5-dimethylcyclohexan-1-one
SMILESCCC/C(O)=C1\C(=O)CC(C)(C)C\C1=N/c1ccc(/N=C2\CC(C)(C)CC(=O)\C2=C(\O)CCC)cc1
InChIInChI=1S/C30H40N2O4/c1-7-9-23(33)27-21(15-29(3,4)17-25(27)35)31-19-11-13-20(14-12-19)32-22-16-30(5,6)18-26(36)28(22)24(34)10-8-2/h11-14,33-34H,7-10,15-18H2,1-6H3/b27-23+,28-24+,31-21+,32-22+
InChIKeyLWVLDNIEZOXZPP-GJEXTECTSA-N
XLogP7.83
TPSA99.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.66
LogP ≤ 57.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(1-hydroxybutylidene)-5,5-dimethyl-3-naphthalen-1-yliminocyclohexan-1-one
CID 135400675
(2E)-2-(1-hydroxypropylidene)-5,5-dimethyl-3-pyridin-4-yliminocyclohexan-1-one
CID 135455703
3-benzylimino-2-(1-hydroxybutylidene)-5,5-dimethylcyclohexan-1-one
CID 135466684
(2E)-2-(1-hydroxybutylidene)-5,5-dimethyl-3-propan-2-yliminocyclohexan-1-one
CID 135472566
2-(1-hydroxybutylidene)-3-[6-[[2-(1-hydroxybutylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]hexylimino]-5,5-dimethylcyclohexan-1-one
CID 135527973
(2Z)-3-(4-aminophenyl)imino-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethylcyclohexan-1-one
CID 137265587
2-(1-hydroxypentylidene)-5,5-dimethyl-3-(3-nitrophenyl)iminocyclohexan-1-one
CID 135536194
2-[4-[4,4-dimethyl-2-(4-methylphenyl)imino-6-oxocyclohexylidene]-4-hydroxybutyl]isoindole-1,3-dione
CID 135448647
(2E)-2-(1-hydroxypentylidene)-3-(2-methoxyphenyl)imino-5,5-dimethylcyclohexan-1-one
CID 135495509
(2E)-5,5-dimethyl-3-phenylimino-2-(2,2,2-trifluoro-1-hydroxyethylidene)cyclohexan-1-one
CID 137176089
3-[[(2E)-2-[(4E)-4-[2-(2-carboxyethylimino)-4,4-dimethyl-6-oxocyclohexylidene]-1,4-dihydroxybutylidene]-5,5-dimethyl-3-oxocyclohexylidene]amino]propanoic acid
CID 135838661
(2E)-3-(4-fluorophenyl)imino-2-(2,2,3,3,4,4,4-heptafluoro-1-hydroxybutylidene)-5,5-dimethylcyclohexan-1-one
CID 137176132

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(1-hydroxybutylidene)-3-[4-[[(2E)-2-(1-hydroxybutylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]phenyl]imino-5,5-dimethylcyclohexan-1-one?
The IUPAC name of (2E)-2-(1-hydroxybutylidene)-3-[4-[[(2E)-2-(1-hydroxybutylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]phenyl]imino-5,5-dimethylcyclohexan-1-one (CID 135548072) is (2E)-2-(1-hydroxybutylidene)-3-[4-[[(2E)-2-(1-hydroxybutylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]phenyl]imino-5,5-dimethylcyclohexan-1-one.
What is the SMILES notation for (2E)-2-(1-hydroxybutylidene)-3-[4-[[(2E)-2-(1-hydroxybutylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]phenyl]imino-5,5-dimethylcyclohexan-1-one?
The canonical SMILES for (2E)-2-(1-hydroxybutylidene)-3-[4-[[(2E)-2-(1-hydroxybutylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]phenyl]imino-5,5-dimethylcyclohexan-1-one is CCC/C(O)=C1\C(=O)CC(C)(C)C\C1=N/c1ccc(/N=C2\CC(C)(C)CC(=O)\C2=C(\O)CCC)cc1.
What is the InChIKey of (2E)-2-(1-hydroxybutylidene)-3-[4-[[(2E)-2-(1-hydroxybutylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]phenyl]imino-5,5-dimethylcyclohexan-1-one?
The InChIKey is LWVLDNIEZOXZPP-GJEXTECTSA-N. The full InChI is InChI=1S/C30H40N2O4/c1-7-9-23(33)27-21(15-29(3,4)17-25(27)35)31-19-11-13-20(14-12-19)32-22-16-30(5,6)18-26(36)28(22)24(34)10-8-2/h11-14,33-34H,7-10,15-18H2,1-6H3/b27-23+,28-24+,31-21+,32-22+.
What are the key properties of (2E)-2-(1-hydroxybutylidene)-3-[4-[[(2E)-2-(1-hydroxybutylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]phenyl]imino-5,5-dimethylcyclohexan-1-one?
(2E)-2-(1-hydroxybutylidene)-3-[4-[[(2E)-2-(1-hydroxybutylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]phenyl]imino-5,5-dimethylcyclohexan-1-one has a molecular weight of 492.66 g/mol, XLogP of 7.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(1-hydroxybutylidene)-3-[4-[[(2E)-2-(1-hydroxybutylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]phenyl]imino-5,5-dimethylcyclohexan-1-one is sourced from PubChem (CID 135548072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).