3-imino-2-(2-methylhexa-3,5-dienyl)cyclohexan-1-one

C13H19NO — CID 123323603

IUPAC3-imino-2-(2-methylhexa-3,5-dienyl)cyclohexan-1-one
SMILES[H]/N=C1\CCCC(=O)C1CC(C)C=CC=C
InChIInChI=1S/C13H19NO/c1-3-4-6-10(2)9-11-12(14)7-5-8-13(11)15/h3-4,6,10-11,14H,1,5,7-9H2,2H3/b6-4?,14-12+
InChIKeyDWZUMWQVOJEPHT-CALOEKBMSA-N
MW205.30 g/mol
LogP3.14
Rot. Bonds4

About 3-imino-2-(2-methylhexa-3,5-dienyl)cyclohexan-1-one

3-imino-2-(2-methylhexa-3,5-dienyl)cyclohexan-1-one (PubChem CID 123323603) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is 3-imino-2-(2-methylhexa-3,5-dienyl)cyclohexan-1-one.

Molecular Properties

Compound Name3-imino-2-(2-methylhexa-3,5-dienyl)cyclohexan-1-one
PubChem CID123323603
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name3-imino-2-(2-methylhexa-3,5-dienyl)cyclohexan-1-one
SMILES[H]/N=C1\CCCC(=O)C1CC(C)C=CC=C
InChIInChI=1S/C13H19NO/c1-3-4-6-10(2)9-11-12(14)7-5-8-13(11)15/h3-4,6,10-11,14H,1,5,7-9H2,2H3/b6-4?,14-12+
InChIKeyDWZUMWQVOJEPHT-CALOEKBMSA-N
XLogP3.14
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-(6-Oxocyclohexa-2,4-dien-1-yl)cyclohexylidene]azanium
CID 135015036
5-Imino-1,3,4,4a,6,8a-hexahydronaphthalen-2-one
CID 57115373
1-Cyclohex-3-en-1-yl-1-iminopropan-2-one
CID 89105658
1-(2-Bicyclo[4.1.0]hepta-2,4-dienyl)-1-iminopropan-2-one
CID 89336565
3-Imino-5,5-dimethyl-2-(3,6,7-trimethylideneundeca-4,8,10-trien-2-yl)cyclohexan-1-one
CID 90711489
2-Imino-6-methyldec-8-en-3-one
CID 90885707
1-(4-Iminocyclohex-2-en-1-yl)ethanone
CID 90892543
(E)-8-imino-3-methyl-7-methylideneundec-9-en-2-one
CID 123151880
6-imino-4a-methyl-3,4,5,8a-tetrahydro-2H-naphthalen-1-one
CID 123160987
4,5-Dimethyl-6-propanimidoyldeca-1,6-dien-3-one
CID 123237655
9-Imino-3,7,10-trimethylundeca-7,10-dien-2-one
CID 123272303
(4Z)-2-ethyl-3-iminocyclooct-4-en-1-one
CID 123433659

Frequently Asked Questions

What is the IUPAC name of 3-imino-2-(2-methylhexa-3,5-dienyl)cyclohexan-1-one?
The IUPAC name of 3-imino-2-(2-methylhexa-3,5-dienyl)cyclohexan-1-one (CID 123323603) is 3-imino-2-(2-methylhexa-3,5-dienyl)cyclohexan-1-one.
What is the SMILES notation for 3-imino-2-(2-methylhexa-3,5-dienyl)cyclohexan-1-one?
The canonical SMILES for 3-imino-2-(2-methylhexa-3,5-dienyl)cyclohexan-1-one is [H]/N=C1\CCCC(=O)C1CC(C)C=CC=C.
What is the InChIKey of 3-imino-2-(2-methylhexa-3,5-dienyl)cyclohexan-1-one?
The InChIKey is DWZUMWQVOJEPHT-CALOEKBMSA-N. The full InChI is InChI=1S/C13H19NO/c1-3-4-6-10(2)9-11-12(14)7-5-8-13(11)15/h3-4,6,10-11,14H,1,5,7-9H2,2H3/b6-4?,14-12+.
What are the key properties of 3-imino-2-(2-methylhexa-3,5-dienyl)cyclohexan-1-one?
3-imino-2-(2-methylhexa-3,5-dienyl)cyclohexan-1-one has a molecular weight of 205.30 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imino-2-(2-methylhexa-3,5-dienyl)cyclohexan-1-one is sourced from PubChem (CID 123323603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).