3-methylidenehexan-2-imine;pentan-2-one

C12H23NO — CID 177040089

IUPAC3-methylidenehexan-2-imine;pentan-2-one
SMILESCCCC(C)=O.[H]/N=C(\C)C(=C)CCC
InChIInChI=1S/C7H13N.C5H10O/c1-4-5-6(2)7(3)8;1-3-4-5(2)6/h8H,2,4-5H2,1,3H3;3-4H2,1-2H3/b8-7+;
InChIKeyWQPIDMBUURETAS-USRGLUTNSA-N
MW197.32 g/mol
LogP3.76
Rot. Bonds5

About 3-methylidenehexan-2-imine;pentan-2-one

3-methylidenehexan-2-imine;pentan-2-one (PubChem CID 177040089) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is 3-methylidenehexan-2-imine;pentan-2-one.

Molecular Properties

Compound Name3-methylidenehexan-2-imine;pentan-2-one
PubChem CID177040089
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name3-methylidenehexan-2-imine;pentan-2-one
SMILESCCCC(C)=O.[H]/N=C(\C)C(=C)CCC
InChIInChI=1S/C7H13N.C5H10O/c1-4-5-6(2)7(3)8;1-3-4-5(2)6/h8H,2,4-5H2,1,3H3;3-4H2,1-2H3/b8-7+;
InChIKeyWQPIDMBUURETAS-USRGLUTNSA-N
XLogP3.76
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5E)-3-imino-6,10-dimethylundeca-5,9-dien-2-one
CID 88814103
3-Imino-2-methylhept-1-en-4-one
CID 123362365
3-Imino-4-methylpent-4-en-2-one
CID 143907684
4-Imino-6-methylhept-5-en-3-one
CID 145636083
2,3-Diimino-4-methylidenecyclopentan-1-one;ethane
CID 145665972
5-Methyl-4-propyliminohex-5-en-3-one
CID 156370221
(5Z,7E)-4-imino-5,7-dimethyldeca-5,7-dien-3-one
CID 167485886

Frequently Asked Questions

What is the IUPAC name of 3-methylidenehexan-2-imine;pentan-2-one?
The IUPAC name of 3-methylidenehexan-2-imine;pentan-2-one (CID 177040089) is 3-methylidenehexan-2-imine;pentan-2-one.
What is the SMILES notation for 3-methylidenehexan-2-imine;pentan-2-one?
The canonical SMILES for 3-methylidenehexan-2-imine;pentan-2-one is CCCC(C)=O.[H]/N=C(\C)C(=C)CCC.
What is the InChIKey of 3-methylidenehexan-2-imine;pentan-2-one?
The InChIKey is WQPIDMBUURETAS-USRGLUTNSA-N. The full InChI is InChI=1S/C7H13N.C5H10O/c1-4-5-6(2)7(3)8;1-3-4-5(2)6/h8H,2,4-5H2,1,3H3;3-4H2,1-2H3/b8-7+;.
What are the key properties of 3-methylidenehexan-2-imine;pentan-2-one?
3-methylidenehexan-2-imine;pentan-2-one has a molecular weight of 197.32 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidenehexan-2-imine;pentan-2-one is sourced from PubChem (CID 177040089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).