butane;(E)-3-methylhex-3-en-5-yn-2-one;oct-1-en-3-imine

C19H33NO — CID 164597855

IUPACbutane;(E)-3-methylhex-3-en-5-yn-2-one;oct-1-en-3-imine
SMILESC#C/C=C(\C)C(C)=O.CCCC.[H]/N=C(\C=C)CCCCC
InChIInChI=1S/C8H15N.C7H8O.C4H10/c1-3-5-6-7-8(9)4-2;1-4-5-6(2)7(3)8;1-3-4-2/h4,9H,2-3,5-7H2,1H3;1,5H,2-3H3;3-4H2,1-2H3/b9-8+;6-5+;
InChIKeyCNYDTFIHUPWHQY-SNJOSCHPSA-N
MW291.48 g/mol
LogP5.73
Rot. Bonds7

About butane;(E)-3-methylhex-3-en-5-yn-2-one;oct-1-en-3-imine

butane;(E)-3-methylhex-3-en-5-yn-2-one;oct-1-en-3-imine (PubChem CID 164597855) has the molecular formula C19H33NO and a molecular weight of 291.48 g/mol. Its IUPAC name is butane;(E)-3-methylhex-3-en-5-yn-2-one;oct-1-en-3-imine.

Molecular Properties

Compound Namebutane;(E)-3-methylhex-3-en-5-yn-2-one;oct-1-en-3-imine
PubChem CID164597855
Molecular FormulaC19H33NO
Molecular Weight291.48 g/mol
Exact Mass291.26
IUPAC Namebutane;(E)-3-methylhex-3-en-5-yn-2-one;oct-1-en-3-imine
SMILESC#C/C=C(\C)C(C)=O.CCCC.[H]/N=C(\C=C)CCCCC
InChIInChI=1S/C8H15N.C7H8O.C4H10/c1-3-5-6-7-8(9)4-2;1-4-5-6(2)7(3)8;1-3-4-2/h4,9H,2-3,5-7H2,1H3;1,5H,2-3H3;3-4H2,1-2H3/b9-8+;6-5+;
InChIKeyCNYDTFIHUPWHQY-SNJOSCHPSA-N
XLogP5.73
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.48
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Butyl-4-iminocyclohexa-2,5-dien-1-one
CID 70560901
but-1-en-3-yne;(Z)-4-(C,N-dimethylcarbonimidoyl)hex-4-en-3-one;ethane;(3Z)-3-methylhexa-1,3-diene
CID 143377920

Frequently Asked Questions

What is the IUPAC name of butane;(E)-3-methylhex-3-en-5-yn-2-one;oct-1-en-3-imine?
The IUPAC name of butane;(E)-3-methylhex-3-en-5-yn-2-one;oct-1-en-3-imine (CID 164597855) is butane;(E)-3-methylhex-3-en-5-yn-2-one;oct-1-en-3-imine.
What is the SMILES notation for butane;(E)-3-methylhex-3-en-5-yn-2-one;oct-1-en-3-imine?
The canonical SMILES for butane;(E)-3-methylhex-3-en-5-yn-2-one;oct-1-en-3-imine is C#C/C=C(\C)C(C)=O.CCCC.[H]/N=C(\C=C)CCCCC.
What is the InChIKey of butane;(E)-3-methylhex-3-en-5-yn-2-one;oct-1-en-3-imine?
The InChIKey is CNYDTFIHUPWHQY-SNJOSCHPSA-N. The full InChI is InChI=1S/C8H15N.C7H8O.C4H10/c1-3-5-6-7-8(9)4-2;1-4-5-6(2)7(3)8;1-3-4-2/h4,9H,2-3,5-7H2,1H3;1,5H,2-3H3;3-4H2,1-2H3/b9-8+;6-5+;.
What are the key properties of butane;(E)-3-methylhex-3-en-5-yn-2-one;oct-1-en-3-imine?
butane;(E)-3-methylhex-3-en-5-yn-2-one;oct-1-en-3-imine has a molecular weight of 291.48 g/mol, XLogP of 5.73, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butane;(E)-3-methylhex-3-en-5-yn-2-one;oct-1-en-3-imine is sourced from PubChem (CID 164597855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).