(3E)-6-ethenyl-3-ethylidene-4-[(E)-3-methylbut-1-enyl]imino-5-propan-2-yl-1H-pyridin-2-one

C17H24N2O — CID 170077573

IUPAC(3E)-6-ethenyl-3-ethylidene-4-[(E)-3-methylbut-1-enyl]imino-5-propan-2-yl-1H-pyridin-2-one
SMILESC=CC1=C(C(C)C)C(=N\C=C\C(C)C)/C(=C\C)C(=O)N1
InChIInChI=1S/C17H24N2O/c1-7-13-16(18-10-9-11(3)4)15(12(5)6)14(8-2)19-17(13)20/h7-12H,2H2,1,3-6H3,(H,19,20)/b10-9+,13-7+,18-16-
InChIKeyKDLSKFUYXVOOEE-KAXWWSBNSA-N
MW272.39 g/mol
LogP3.77
Rot. Bonds4

About (3E)-6-ethenyl-3-ethylidene-4-[(E)-3-methylbut-1-enyl]imino-5-propan-2-yl-1H-pyridin-2-one

(3E)-6-ethenyl-3-ethylidene-4-[(E)-3-methylbut-1-enyl]imino-5-propan-2-yl-1H-pyridin-2-one (PubChem CID 170077573) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is (3E)-6-ethenyl-3-ethylidene-4-[(E)-3-methylbut-1-enyl]imino-5-propan-2-yl-1H-pyridin-2-one.

Molecular Properties

Compound Name(3E)-6-ethenyl-3-ethylidene-4-[(E)-3-methylbut-1-enyl]imino-5-propan-2-yl-1H-pyridin-2-one
PubChem CID170077573
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name(3E)-6-ethenyl-3-ethylidene-4-[(E)-3-methylbut-1-enyl]imino-5-propan-2-yl-1H-pyridin-2-one
SMILESC=CC1=C(C(C)C)C(=N\C=C\C(C)C)/C(=C\C)C(=O)N1
InChIInChI=1S/C17H24N2O/c1-7-13-16(18-10-9-11(3)4)15(12(5)6)14(8-2)19-17(13)20/h7-12H,2H2,1,3-6H3,(H,19,20)/b10-9+,13-7+,18-16-
InChIKeyKDLSKFUYXVOOEE-KAXWWSBNSA-N
XLogP3.77
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 53.77
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'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-6-ethenyl-3-ethylidene-4-[(E)-3-methylbut-1-enyl]imino-5-propan-2-yl-1H-pyridin-2-one?
The IUPAC name of (3E)-6-ethenyl-3-ethylidene-4-[(E)-3-methylbut-1-enyl]imino-5-propan-2-yl-1H-pyridin-2-one (CID 170077573) is (3E)-6-ethenyl-3-ethylidene-4-[(E)-3-methylbut-1-enyl]imino-5-propan-2-yl-1H-pyridin-2-one.
What is the SMILES notation for (3E)-6-ethenyl-3-ethylidene-4-[(E)-3-methylbut-1-enyl]imino-5-propan-2-yl-1H-pyridin-2-one?
The canonical SMILES for (3E)-6-ethenyl-3-ethylidene-4-[(E)-3-methylbut-1-enyl]imino-5-propan-2-yl-1H-pyridin-2-one is C=CC1=C(C(C)C)C(=N\C=C\C(C)C)/C(=C\C)C(=O)N1.
What is the InChIKey of (3E)-6-ethenyl-3-ethylidene-4-[(E)-3-methylbut-1-enyl]imino-5-propan-2-yl-1H-pyridin-2-one?
The InChIKey is KDLSKFUYXVOOEE-KAXWWSBNSA-N. The full InChI is InChI=1S/C17H24N2O/c1-7-13-16(18-10-9-11(3)4)15(12(5)6)14(8-2)19-17(13)20/h7-12H,2H2,1,3-6H3,(H,19,20)/b10-9+,13-7+,18-16-.
What are the key properties of (3E)-6-ethenyl-3-ethylidene-4-[(E)-3-methylbut-1-enyl]imino-5-propan-2-yl-1H-pyridin-2-one?
(3E)-6-ethenyl-3-ethylidene-4-[(E)-3-methylbut-1-enyl]imino-5-propan-2-yl-1H-pyridin-2-one has a molecular weight of 272.39 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-6-ethenyl-3-ethylidene-4-[(E)-3-methylbut-1-enyl]imino-5-propan-2-yl-1H-pyridin-2-one is sourced from PubChem (CID 170077573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).