2-(C,N-dimethylcarbonimidoyl)-3-methylhex-2-enal

C10H17NO — CID 123185974

IUPAC2-(C,N-dimethylcarbonimidoyl)-3-methylhex-2-enal
SMILESCCCC(C)=C(C=O)/C(C)=N/C
InChIInChI=1S/C10H17NO/c1-5-6-8(2)10(7-12)9(3)11-4/h7H,5-6H2,1-4H3/b10-8?,11-9+
InChIKeyLSPAZURBZJRFQU-IZYRKSBPSA-N
MW167.25 g/mol
LogP2.39
Rot. Bonds4

About 2-(C,N-dimethylcarbonimidoyl)-3-methylhex-2-enal

2-(C,N-dimethylcarbonimidoyl)-3-methylhex-2-enal (PubChem CID 123185974) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is 2-(C,N-dimethylcarbonimidoyl)-3-methylhex-2-enal.

Molecular Properties

Compound Name2-(C,N-dimethylcarbonimidoyl)-3-methylhex-2-enal
PubChem CID123185974
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name2-(C,N-dimethylcarbonimidoyl)-3-methylhex-2-enal
SMILESCCCC(C)=C(C=O)/C(C)=N/C
InChIInChI=1S/C10H17NO/c1-5-6-8(2)10(7-12)9(3)11-4/h7H,5-6H2,1-4H3/b10-8?,11-9+
InChIKeyLSPAZURBZJRFQU-IZYRKSBPSA-N
XLogP2.39
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(C,N-dimethylcarbonimidoyl)-3-methylbut-2-enal
CID 89343663
(5E)-5-(2-methyliminocyclohexylidene)hexanal
CID 141880110
3-(C,N-dimethylcarbonimidoyl)-4-methylpent-3-en-2-one;ethane
CID 143127939
3,5-dimethyl-2H-pyrrole-4-carbaldehyde
CID 157949456

Frequently Asked Questions

What is the IUPAC name of 2-(C,N-dimethylcarbonimidoyl)-3-methylhex-2-enal?
The IUPAC name of 2-(C,N-dimethylcarbonimidoyl)-3-methylhex-2-enal (CID 123185974) is 2-(C,N-dimethylcarbonimidoyl)-3-methylhex-2-enal.
What is the SMILES notation for 2-(C,N-dimethylcarbonimidoyl)-3-methylhex-2-enal?
The canonical SMILES for 2-(C,N-dimethylcarbonimidoyl)-3-methylhex-2-enal is CCCC(C)=C(C=O)/C(C)=N/C.
What is the InChIKey of 2-(C,N-dimethylcarbonimidoyl)-3-methylhex-2-enal?
The InChIKey is LSPAZURBZJRFQU-IZYRKSBPSA-N. The full InChI is InChI=1S/C10H17NO/c1-5-6-8(2)10(7-12)9(3)11-4/h7H,5-6H2,1-4H3/b10-8?,11-9+.
What are the key properties of 2-(C,N-dimethylcarbonimidoyl)-3-methylhex-2-enal?
2-(C,N-dimethylcarbonimidoyl)-3-methylhex-2-enal has a molecular weight of 167.25 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(C,N-dimethylcarbonimidoyl)-3-methylhex-2-enal is sourced from PubChem (CID 123185974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).