ethane;(4E)-6-imino-4,7-dimethylocta-1,4-dien-3-one;molecular hydrogen

C14H29NO — CID 155718439

IUPACethane;(4E)-6-imino-4,7-dimethylocta-1,4-dien-3-one;molecular hydrogen
SMILESCC.CC.[H]/N=C(/C=C(\C)C(=O)C=C)C(C)C.[H][H]
InChIInChI=1S/C10H15NO.2C2H6.H2/c1-5-10(12)8(4)6-9(11)7(2)3;2*1-2;/h5-7,11H,1H2,2-4H3;2*1-2H3;1H/b8-6+,11-9-;;;
InChIKeyRPBLLUCTGPLMFA-IYHOJCMKSA-N
MW227.39 g/mol
LogP4.66
Rot. Bonds4

About ethane;(4E)-6-imino-4,7-dimethylocta-1,4-dien-3-one;molecular hydrogen

ethane;(4E)-6-imino-4,7-dimethylocta-1,4-dien-3-one;molecular hydrogen (PubChem CID 155718439) has the molecular formula C14H29NO and a molecular weight of 227.39 g/mol. Its IUPAC name is ethane;(4E)-6-imino-4,7-dimethylocta-1,4-dien-3-one;molecular hydrogen.

Molecular Properties

Compound Nameethane;(4E)-6-imino-4,7-dimethylocta-1,4-dien-3-one;molecular hydrogen
PubChem CID155718439
Molecular FormulaC14H29NO
Molecular Weight227.39 g/mol
Exact Mass227.22
IUPAC Nameethane;(4E)-6-imino-4,7-dimethylocta-1,4-dien-3-one;molecular hydrogen
SMILESCC.CC.[H]/N=C(/C=C(\C)C(=O)C=C)C(C)C.[H][H]
InChIInChI=1S/C10H15NO.2C2H6.H2/c1-5-10(12)8(4)6-9(11)7(2)3;2*1-2;/h5-7,11H,1H2,2-4H3;2*1-2H3;1H/b8-6+,11-9-;;;
InChIKeyRPBLLUCTGPLMFA-IYHOJCMKSA-N
XLogP4.66
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.39
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethane;(4E)-6-imino-4,7-dimethylocta-1,4-dien-3-one;molecular hydrogen with MolForge

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Related Compounds

4-Imino-2,6-dimethylcyclohexa-2,5-dien-1-one
CID 20496336
Methylbenzoquinone monoimine
CID 20516795
2-Ethyl-benzoquinone imine
CID 132277171
4-Imino-2,5-dimethylcyclohexa-2,5-dien-1-one
CID 20292609
4-Imino-2,3-dimethylcyclohexa-2,5-dien-1-one
CID 20516822
4-Imino-2-methylcyclohexa-2,5-dien-1-one
CID 21539677
2,3-Diethyl-4-iminocyclohexa-2,5-dien-1-one
CID 54009764
3-Butyl-4-iminocyclohexa-2,5-dien-1-one
CID 70560901
4-Imino-2-methylcyclohexa-2,5-dien-1-one;hydrochloride
CID 70626792
4-Imino-3-methylcyclohexa-2,5-dien-1-one;hydrochloride
CID 70626997
1-(5-Imino-3-methylcyclohepta-1,6-dien-1-yl)ethanone
CID 90855946
(E)-2-imino-4-propan-2-yloct-4-en-3-one
CID 91087920

Frequently Asked Questions

What is the IUPAC name of ethane;(4E)-6-imino-4,7-dimethylocta-1,4-dien-3-one;molecular hydrogen?
The IUPAC name of ethane;(4E)-6-imino-4,7-dimethylocta-1,4-dien-3-one;molecular hydrogen (CID 155718439) is ethane;(4E)-6-imino-4,7-dimethylocta-1,4-dien-3-one;molecular hydrogen.
What is the SMILES notation for ethane;(4E)-6-imino-4,7-dimethylocta-1,4-dien-3-one;molecular hydrogen?
The canonical SMILES for ethane;(4E)-6-imino-4,7-dimethylocta-1,4-dien-3-one;molecular hydrogen is CC.CC.[H]/N=C(/C=C(\C)C(=O)C=C)C(C)C.[H][H].
What is the InChIKey of ethane;(4E)-6-imino-4,7-dimethylocta-1,4-dien-3-one;molecular hydrogen?
The InChIKey is RPBLLUCTGPLMFA-IYHOJCMKSA-N. The full InChI is InChI=1S/C10H15NO.2C2H6.H2/c1-5-10(12)8(4)6-9(11)7(2)3;2*1-2;/h5-7,11H,1H2,2-4H3;2*1-2H3;1H/b8-6+,11-9-;;;.
What are the key properties of ethane;(4E)-6-imino-4,7-dimethylocta-1,4-dien-3-one;molecular hydrogen?
ethane;(4E)-6-imino-4,7-dimethylocta-1,4-dien-3-one;molecular hydrogen has a molecular weight of 227.39 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(4E)-6-imino-4,7-dimethylocta-1,4-dien-3-one;molecular hydrogen is sourced from PubChem (CID 155718439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).