azane;7,7-dimethyl-1-azaspiro[3.5]nonan-2-one;4,4-dimethylcyclohexan-1-one;1,1-dimethyl-4-methylidenecyclohexane;methyl 2-(1-chloro-4,4-dimethylcyclohexyl)acetate

C38H69ClN2O4 — CID 160725151

IUPACazane;7,7-dimethyl-1-azaspiro[3.5]nonan-2-one;4,4-dimethylcyclohexan-1-one;1,1-dimethyl-4-methylidenecyclohexane;methyl 2-(1-chloro-4,4-dimethylcyclohexyl)acetate
SMILESC=C1CCC(C)(C)CC1.CC1(C)CCC(=O)CC1.CC1(C)CCC2(CC1)CC(=O)N2.COC(=O)CC1(Cl)CCC(C)(C)CC1.N
InChIInChI=1S/C11H19ClO2.C10H17NO.C9H16.C8H14O.H3N/c1-10(2)4-6-11(12,7-5-10)8-9(13)14-3;1-9(2)3-5-10(6-4-9)7-8(12)11-10;1-8-4-6-9(2,3)7-5-8;1-8(2)5-3-7(9)4-6-8;/h4-8H2,1-3H3;3-7H2,1-2H3,(H,11,12);1,4-7H2,2-3H3;3-6H2,1-2H3;1H3
InChIKeyQYOSNGOITDIGAR-UHFFFAOYSA-N
MW653.43 g/mol
LogP10.43
Rot. Bonds2

About azane;7,7-dimethyl-1-azaspiro[3.5]nonan-2-one;4,4-dimethylcyclohexan-1-one;1,1-dimethyl-4-methylidenecyclohexane;methyl 2-(1-chloro-4,4-dimethylcyclohexyl)acetate

azane;7,7-dimethyl-1-azaspiro[3.5]nonan-2-one;4,4-dimethylcyclohexan-1-one;1,1-dimethyl-4-methylidenecyclohexane;methyl 2-(1-chloro-4,4-dimethylcyclohexyl)acetate (PubChem CID 160725151) has the molecular formula C38H69ClN2O4 and a molecular weight of 653.43 g/mol. Its IUPAC name is azane;7,7-dimethyl-1-azaspiro[3.5]nonan-2-one;4,4-dimethylcyclohexan-1-one;1,1-dimethyl-4-methylidenecyclohexane;methyl 2-(1-chloro-4,4-dimethylcyclohexyl)acetate.

Molecular Properties

Compound Nameazane;7,7-dimethyl-1-azaspiro[3.5]nonan-2-one;4,4-dimethylcyclohexan-1-one;1,1-dimethyl-4-methylidenecyclohexane;methyl 2-(1-chloro-4,4-dimethylcyclohexyl)acetate
PubChem CID160725151
Molecular FormulaC38H69ClN2O4
Molecular Weight653.43 g/mol
Exact Mass652.49
IUPAC Nameazane;7,7-dimethyl-1-azaspiro[3.5]nonan-2-one;4,4-dimethylcyclohexan-1-one;1,1-dimethyl-4-methylidenecyclohexane;methyl 2-(1-chloro-4,4-dimethylcyclohexyl)acetate
SMILESC=C1CCC(C)(C)CC1.CC1(C)CCC(=O)CC1.CC1(C)CCC2(CC1)CC(=O)N2.COC(=O)CC1(Cl)CCC(C)(C)CC1.N
InChIInChI=1S/C11H19ClO2.C10H17NO.C9H16.C8H14O.H3N/c1-10(2)4-6-11(12,7-5-10)8-9(13)14-3;1-9(2)3-5-10(6-4-9)7-8(12)11-10;1-8-4-6-9(2,3)7-5-8;1-8(2)5-3-7(9)4-6-8;/h4-8H2,1-3H3;3-7H2,1-2H3,(H,11,12);1,4-7H2,2-3H3;3-6H2,1-2H3;1H3
InChIKeyQYOSNGOITDIGAR-UHFFFAOYSA-N
XLogP10.43
TPSA107.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.43
LogP ≤ 510.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze azane;7,7-dimethyl-1-azaspiro[3.5]nonan-2-one;4,4-dimethylcyclohexan-1-one;1,1-dimethyl-4-methylidenecyclohexane;methyl 2-(1-chloro-4,4-dimethylcyclohexyl)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of azane;7,7-dimethyl-1-azaspiro[3.5]nonan-2-one;4,4-dimethylcyclohexan-1-one;1,1-dimethyl-4-methylidenecyclohexane;methyl 2-(1-chloro-4,4-dimethylcyclohexyl)acetate?
The IUPAC name of azane;7,7-dimethyl-1-azaspiro[3.5]nonan-2-one;4,4-dimethylcyclohexan-1-one;1,1-dimethyl-4-methylidenecyclohexane;methyl 2-(1-chloro-4,4-dimethylcyclohexyl)acetate (CID 160725151) is azane;7,7-dimethyl-1-azaspiro[3.5]nonan-2-one;4,4-dimethylcyclohexan-1-one;1,1-dimethyl-4-methylidenecyclohexane;methyl 2-(1-chloro-4,4-dimethylcyclohexyl)acetate.
What is the SMILES notation for azane;7,7-dimethyl-1-azaspiro[3.5]nonan-2-one;4,4-dimethylcyclohexan-1-one;1,1-dimethyl-4-methylidenecyclohexane;methyl 2-(1-chloro-4,4-dimethylcyclohexyl)acetate?
The canonical SMILES for azane;7,7-dimethyl-1-azaspiro[3.5]nonan-2-one;4,4-dimethylcyclohexan-1-one;1,1-dimethyl-4-methylidenecyclohexane;methyl 2-(1-chloro-4,4-dimethylcyclohexyl)acetate is C=C1CCC(C)(C)CC1.CC1(C)CCC(=O)CC1.CC1(C)CCC2(CC1)CC(=O)N2.COC(=O)CC1(Cl)CCC(C)(C)CC1.N.
What is the InChIKey of azane;7,7-dimethyl-1-azaspiro[3.5]nonan-2-one;4,4-dimethylcyclohexan-1-one;1,1-dimethyl-4-methylidenecyclohexane;methyl 2-(1-chloro-4,4-dimethylcyclohexyl)acetate?
The InChIKey is QYOSNGOITDIGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19ClO2.C10H17NO.C9H16.C8H14O.H3N/c1-10(2)4-6-11(12,7-5-10)8-9(13)14-3;1-9(2)3-5-10(6-4-9)7-8(12)11-10;1-8-4-6-9(2,3)7-5-8;1-8(2)5-3-7(9)4-6-8;/h4-8H2,1-3H3;3-7H2,1-2H3,(H,11,12);1,4-7H2,2-3H3;3-6H2,1-2H3;1H3.
What are the key properties of azane;7,7-dimethyl-1-azaspiro[3.5]nonan-2-one;4,4-dimethylcyclohexan-1-one;1,1-dimethyl-4-methylidenecyclohexane;methyl 2-(1-chloro-4,4-dimethylcyclohexyl)acetate?
azane;7,7-dimethyl-1-azaspiro[3.5]nonan-2-one;4,4-dimethylcyclohexan-1-one;1,1-dimethyl-4-methylidenecyclohexane;methyl 2-(1-chloro-4,4-dimethylcyclohexyl)acetate has a molecular weight of 653.43 g/mol, XLogP of 10.43, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azane;7,7-dimethyl-1-azaspiro[3.5]nonan-2-one;4,4-dimethylcyclohexan-1-one;1,1-dimethyl-4-methylidenecyclohexane;methyl 2-(1-chloro-4,4-dimethylcyclohexyl)acetate is sourced from PubChem (CID 160725151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).