1-[(3Z,4E)-3-methoxyimino-4-(4-methylpentylidene)cyclohexa-1,5-dien-1-yl]-2,2-dimethylpropan-1-one

C18H27NO2 — CID 134221507

IUPAC1-[(3Z,4E)-3-methoxyimino-4-(4-methylpentylidene)cyclohexa-1,5-dien-1-yl]-2,2-dimethylpropan-1-one
SMILESCO/N=C1/C=C(C(=O)C(C)(C)C)C=C/C1=C\CCC(C)C
InChIInChI=1S/C18H27NO2/c1-13(2)8-7-9-14-10-11-15(12-16(14)19-21-6)17(20)18(3,4)5/h9-13H,7-8H2,1-6H3/b14-9+,19-16-
InChIKeyBBIYLYLUIKEGHZ-DEKNBCERSA-N
MW289.42 g/mol
LogP4.46
Rot. Bonds5

About 1-[(3Z,4E)-3-methoxyimino-4-(4-methylpentylidene)cyclohexa-1,5-dien-1-yl]-2,2-dimethylpropan-1-one

1-[(3Z,4E)-3-methoxyimino-4-(4-methylpentylidene)cyclohexa-1,5-dien-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 134221507) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is 1-[(3Z,4E)-3-methoxyimino-4-(4-methylpentylidene)cyclohexa-1,5-dien-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[(3Z,4E)-3-methoxyimino-4-(4-methylpentylidene)cyclohexa-1,5-dien-1-yl]-2,2-dimethylpropan-1-one
PubChem CID134221507
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name1-[(3Z,4E)-3-methoxyimino-4-(4-methylpentylidene)cyclohexa-1,5-dien-1-yl]-2,2-dimethylpropan-1-one
SMILESCO/N=C1/C=C(C(=O)C(C)(C)C)C=C/C1=C\CCC(C)C
InChIInChI=1S/C18H27NO2/c1-13(2)8-7-9-14-10-11-15(12-16(14)19-21-6)17(20)18(3,4)5/h9-13H,7-8H2,1-6H3/b14-9+,19-16-
InChIKeyBBIYLYLUIKEGHZ-DEKNBCERSA-N
XLogP4.46
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3Z,4E)-3-methoxyimino-4-(4-methylpentylidene)cyclohexa-1,5-dien-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[(3Z,4E)-3-methoxyimino-4-(4-methylpentylidene)cyclohexa-1,5-dien-1-yl]-2,2-dimethylpropan-1-one (CID 134221507) is 1-[(3Z,4E)-3-methoxyimino-4-(4-methylpentylidene)cyclohexa-1,5-dien-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[(3Z,4E)-3-methoxyimino-4-(4-methylpentylidene)cyclohexa-1,5-dien-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[(3Z,4E)-3-methoxyimino-4-(4-methylpentylidene)cyclohexa-1,5-dien-1-yl]-2,2-dimethylpropan-1-one is CO/N=C1/C=C(C(=O)C(C)(C)C)C=C/C1=C\CCC(C)C.
What is the InChIKey of 1-[(3Z,4E)-3-methoxyimino-4-(4-methylpentylidene)cyclohexa-1,5-dien-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is BBIYLYLUIKEGHZ-DEKNBCERSA-N. The full InChI is InChI=1S/C18H27NO2/c1-13(2)8-7-9-14-10-11-15(12-16(14)19-21-6)17(20)18(3,4)5/h9-13H,7-8H2,1-6H3/b14-9+,19-16-.
What are the key properties of 1-[(3Z,4E)-3-methoxyimino-4-(4-methylpentylidene)cyclohexa-1,5-dien-1-yl]-2,2-dimethylpropan-1-one?
1-[(3Z,4E)-3-methoxyimino-4-(4-methylpentylidene)cyclohexa-1,5-dien-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 289.42 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3Z,4E)-3-methoxyimino-4-(4-methylpentylidene)cyclohexa-1,5-dien-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 134221507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).