3-heptylimino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one

C27H35NO2 — CID 135526134

IUPAC3-heptylimino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one
SMILESCCCCCCC/N=C1\CC(C)(C)CC(=O)C1=C(O)Cc1cccc2ccccc12
InChIInChI=1S/C27H35NO2/c1-4-5-6-7-10-16-28-23-18-27(2,3)19-25(30)26(23)24(29)17-21-14-11-13-20-12-8-9-15-22(20)21/h8-9,11-15,29H,4-7,10,16-19H2,1-3H3/b26-24?,28-23+
InChIKeyFBFDBUCALHRTJV-PSPBWOQKSA-N
MW405.58 g/mol
LogP6.99
Rot. Bonds8

About 3-heptylimino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one

3-heptylimino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one (PubChem CID 135526134) has the molecular formula C27H35NO2 and a molecular weight of 405.58 g/mol. Its IUPAC name is 3-heptylimino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one.

Molecular Properties

Compound Name3-heptylimino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one
PubChem CID135526134
Molecular FormulaC27H35NO2
Molecular Weight405.58 g/mol
Exact Mass405.27
IUPAC Name3-heptylimino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one
SMILESCCCCCCC/N=C1\CC(C)(C)CC(=O)C1=C(O)Cc1cccc2ccccc12
InChIInChI=1S/C27H35NO2/c1-4-5-6-7-10-16-28-23-18-27(2,3)19-25(30)26(23)24(29)17-21-14-11-13-20-12-8-9-15-22(20)21/h8-9,11-15,29H,4-7,10,16-19H2,1-3H3/b26-24?,28-23+
InChIKeyFBFDBUCALHRTJV-PSPBWOQKSA-N
XLogP6.99
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.58
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

5,5-dimethyl-2-(3,3,5-trimethyl-3,4-dihydroisoquinolin-1(2H)-ylidene)cyclohexane-1,3-dione
CID 135420346
2-Benzoyl-5,5-dimethyl-3-[(2-phenylethyl)amino]-2-cyclohexen-1-one
CID 135495580
(2E)-3-butan-2-ylimino-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethylcyclohexan-1-one
CID 135482419
(2E)-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one
CID 135447560
(2Z)-3-benzylimino-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethylcyclohexan-1-one
CID 135495503
(2Z)-3-butan-2-ylimino-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethylcyclohexan-1-one
CID 135923485
2-[1-[(1-Naphthalen-2-ylethylideneamino)methyl]cyclohexyl]acetic acid
CID 76329784
2-(1-Hydroxy-2-phenylethylidene)-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one
CID 135416798
2-[Hydroxy(phenyl)methylidene]-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one
CID 135512122
3-Butan-2-ylimino-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethylcyclohexan-1-one
CID 135526719
(2Z)-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one
CID 136093987
2-(Tert-butyliminomethyl)-3-hydroxy-5-naphthalen-1-ylcyclohex-2-en-1-one
CID 146438563

Frequently Asked Questions

What is the IUPAC name of 3-heptylimino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one?
The IUPAC name of 3-heptylimino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one (CID 135526134) is 3-heptylimino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one.
What is the SMILES notation for 3-heptylimino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one?
The canonical SMILES for 3-heptylimino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one is CCCCCCC/N=C1\CC(C)(C)CC(=O)C1=C(O)Cc1cccc2ccccc12.
What is the InChIKey of 3-heptylimino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one?
The InChIKey is FBFDBUCALHRTJV-PSPBWOQKSA-N. The full InChI is InChI=1S/C27H35NO2/c1-4-5-6-7-10-16-28-23-18-27(2,3)19-25(30)26(23)24(29)17-21-14-11-13-20-12-8-9-15-22(20)21/h8-9,11-15,29H,4-7,10,16-19H2,1-3H3/b26-24?,28-23+.
What are the key properties of 3-heptylimino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one?
3-heptylimino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one has a molecular weight of 405.58 g/mol, XLogP of 6.99, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptylimino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one is sourced from PubChem (CID 135526134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).