(3E,7E)-9-[cyclobutylidene-(3-methylcyclopentyl)methyl]-N-(3-ethyl-3-methylpentyl)-2,2,3,4,10-pentamethylundeca-3,7,9-trien-5-imine

C35H59N — CID 123575445

IUPAC(3E,7E)-9-[cyclobutylidene-(3-methylcyclopentyl)methyl]-N-(3-ethyl-3-methylpentyl)-2,2,3,4,10-pentamethylundeca-3,7,9-trien-5-imine
SMILESCCC(C)(CC)CC/N=C(C/C=C/C(=C(C)C)C(=C1CCC1)C1CCC(C)C1)\C(C)=C(/C)C(C)(C)C
InChIInChI=1S/C35H59N/c1-12-35(11,13-2)22-23-36-32(27(6)28(7)34(8,9)10)19-15-18-31(25(3)4)33(29-16-14-17-29)30-21-20-26(5)24-30/h15,18,26,30H,12-14,16-17,19-24H2,1-11H3/b18-15+,28-27+,36-32-
InChIKeyFBYDNSGWHQKKIB-VCPJKGGRSA-N
MW493.86 g/mol
LogP11.23
Rot. Bonds11

About (3E,7E)-9-[cyclobutylidene-(3-methylcyclopentyl)methyl]-N-(3-ethyl-3-methylpentyl)-2,2,3,4,10-pentamethylundeca-3,7,9-trien-5-imine

(3E,7E)-9-[cyclobutylidene-(3-methylcyclopentyl)methyl]-N-(3-ethyl-3-methylpentyl)-2,2,3,4,10-pentamethylundeca-3,7,9-trien-5-imine (PubChem CID 123575445) has the molecular formula C35H59N and a molecular weight of 493.86 g/mol. Its IUPAC name is (3E,7E)-9-[cyclobutylidene-(3-methylcyclopentyl)methyl]-N-(3-ethyl-3-methylpentyl)-2,2,3,4,10-pentamethylundeca-3,7,9-trien-5-imine.

Molecular Properties

Compound Name(3E,7E)-9-[cyclobutylidene-(3-methylcyclopentyl)methyl]-N-(3-ethyl-3-methylpentyl)-2,2,3,4,10-pentamethylundeca-3,7,9-trien-5-imine
PubChem CID123575445
Molecular FormulaC35H59N
Molecular Weight493.86 g/mol
Exact Mass493.46
IUPAC Name(3E,7E)-9-[cyclobutylidene-(3-methylcyclopentyl)methyl]-N-(3-ethyl-3-methylpentyl)-2,2,3,4,10-pentamethylundeca-3,7,9-trien-5-imine
SMILESCCC(C)(CC)CC/N=C(C/C=C/C(=C(C)C)C(=C1CCC1)C1CCC(C)C1)\C(C)=C(/C)C(C)(C)C
InChIInChI=1S/C35H59N/c1-12-35(11,13-2)22-23-36-32(27(6)28(7)34(8,9)10)19-15-18-31(25(3)4)33(29-16-14-17-29)30-21-20-26(5)24-30/h15,18,26,30H,12-14,16-17,19-24H2,1-11H3/b18-15+,28-27+,36-32-
InChIKeyFBYDNSGWHQKKIB-VCPJKGGRSA-N
XLogP11.23
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.86
LogP ≤ 511.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3E,7E)-9-[cyclobutylidene-(3-methylcyclopentyl)methyl]-N-(3-ethyl-3-methylpentyl)-2,2,3,4,10-pentamethylundeca-3,7,9-trien-5-imine with MolForge

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Related Compounds

4,4-dimethyl-1-(3-methylcyclopentyl)pentan-1-one
CID 65402131
4-methoxy-4-methyl-1-(3-methylcyclopentyl)pentan-1-one
CID 103035343
1-(3-methylcyclopentyl)-2-(1,3-thiazol-5-yl)ethanone
CID 112642357
5-methyl-2-(2-methylpentan-2-yl)cyclohexan-1-ol
CID 64766519
2-(1-ethoxy-2-methylpropan-2-yl)-5-methylcyclohexan-1-ol
CID 79570834
1-(3-methylcyclopentyl)prop-2-en-1-one
CID 21394641
3-methyl-N'-(2-methylpropyl)cyclopentane-1-carboximidamide
CID 65414057
N'-[(3-methylcyclopentyl)methyl]propanimidamide
CID 107415433
N',3-dimethylcyclopentane-1-carboximidamide
CID 65413036
2-(dimethylamino)-2-methyl-1-(3-methylcyclohexyl)butan-1-one
CID 79052296
cyclohexen-1-yl-(3-methylcyclopentyl)methanone
CID 106651922
1-(4-fluorophenyl)ethanone;1-[(1R,3S)-3-methylcyclopentyl]propan-1-one
CID 177221992

Frequently Asked Questions

What is the IUPAC name of (3E,7E)-9-[cyclobutylidene-(3-methylcyclopentyl)methyl]-N-(3-ethyl-3-methylpentyl)-2,2,3,4,10-pentamethylundeca-3,7,9-trien-5-imine?
The IUPAC name of (3E,7E)-9-[cyclobutylidene-(3-methylcyclopentyl)methyl]-N-(3-ethyl-3-methylpentyl)-2,2,3,4,10-pentamethylundeca-3,7,9-trien-5-imine (CID 123575445) is (3E,7E)-9-[cyclobutylidene-(3-methylcyclopentyl)methyl]-N-(3-ethyl-3-methylpentyl)-2,2,3,4,10-pentamethylundeca-3,7,9-trien-5-imine.
What is the SMILES notation for (3E,7E)-9-[cyclobutylidene-(3-methylcyclopentyl)methyl]-N-(3-ethyl-3-methylpentyl)-2,2,3,4,10-pentamethylundeca-3,7,9-trien-5-imine?
The canonical SMILES for (3E,7E)-9-[cyclobutylidene-(3-methylcyclopentyl)methyl]-N-(3-ethyl-3-methylpentyl)-2,2,3,4,10-pentamethylundeca-3,7,9-trien-5-imine is CCC(C)(CC)CC/N=C(C/C=C/C(=C(C)C)C(=C1CCC1)C1CCC(C)C1)\C(C)=C(/C)C(C)(C)C.
What is the InChIKey of (3E,7E)-9-[cyclobutylidene-(3-methylcyclopentyl)methyl]-N-(3-ethyl-3-methylpentyl)-2,2,3,4,10-pentamethylundeca-3,7,9-trien-5-imine?
The InChIKey is FBYDNSGWHQKKIB-VCPJKGGRSA-N. The full InChI is InChI=1S/C35H59N/c1-12-35(11,13-2)22-23-36-32(27(6)28(7)34(8,9)10)19-15-18-31(25(3)4)33(29-16-14-17-29)30-21-20-26(5)24-30/h15,18,26,30H,12-14,16-17,19-24H2,1-11H3/b18-15+,28-27+,36-32-.
What are the key properties of (3E,7E)-9-[cyclobutylidene-(3-methylcyclopentyl)methyl]-N-(3-ethyl-3-methylpentyl)-2,2,3,4,10-pentamethylundeca-3,7,9-trien-5-imine?
(3E,7E)-9-[cyclobutylidene-(3-methylcyclopentyl)methyl]-N-(3-ethyl-3-methylpentyl)-2,2,3,4,10-pentamethylundeca-3,7,9-trien-5-imine has a molecular weight of 493.86 g/mol, XLogP of 11.23, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,7E)-9-[cyclobutylidene-(3-methylcyclopentyl)methyl]-N-(3-ethyl-3-methylpentyl)-2,2,3,4,10-pentamethylundeca-3,7,9-trien-5-imine is sourced from PubChem (CID 123575445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).