(Z)-N-acetyl-N-but-3-enyl-5-methoxy-2-propan-2-ylidenehex-3-enamide;ethane

C18H31NO3 — CID 143887393

IUPAC(Z)-N-acetyl-N-but-3-enyl-5-methoxy-2-propan-2-ylidenehex-3-enamide;ethane
SMILESC=CCCN(C(C)=O)C(=O)C(/C=C\C(C)OC)=C(C)C.CC
InChIInChI=1S/C16H25NO3.C2H6/c1-7-8-11-17(14(5)18)16(19)15(12(2)3)10-9-13(4)20-6;1-2/h7,9-10,13H,1,8,11H2,2-6H3;1-2H3/b10-9-;
InChIKeyALXPZOGMCKNLME-KVVVOXFISA-N
MW309.45 g/mol
LogP3.89
Rot. Bonds7

About (Z)-N-acetyl-N-but-3-enyl-5-methoxy-2-propan-2-ylidenehex-3-enamide;ethane

(Z)-N-acetyl-N-but-3-enyl-5-methoxy-2-propan-2-ylidenehex-3-enamide;ethane (PubChem CID 143887393) has the molecular formula C18H31NO3 and a molecular weight of 309.45 g/mol. Its IUPAC name is (Z)-N-acetyl-N-but-3-enyl-5-methoxy-2-propan-2-ylidenehex-3-enamide;ethane.

Molecular Properties

Compound Name(Z)-N-acetyl-N-but-3-enyl-5-methoxy-2-propan-2-ylidenehex-3-enamide;ethane
PubChem CID143887393
Molecular FormulaC18H31NO3
Molecular Weight309.45 g/mol
Exact Mass309.23
IUPAC Name(Z)-N-acetyl-N-but-3-enyl-5-methoxy-2-propan-2-ylidenehex-3-enamide;ethane
SMILESC=CCCN(C(C)=O)C(=O)C(/C=C\C(C)OC)=C(C)C.CC
InChIInChI=1S/C16H25NO3.C2H6/c1-7-8-11-17(14(5)18)16(19)15(12(2)3)10-9-13(4)20-6;1-2/h7,9-10,13H,1,8,11H2,2-6H3;1-2H3/b10-9-;
InChIKeyALXPZOGMCKNLME-KVVVOXFISA-N
XLogP3.89
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Fluoro-6-methoxy-2-methyl-1,6-dihydrocyclohepta[c]pyrrol-3-one
CID 143989236
4-(1-fluoroethyl)-3-[(Z)-3-methoxyprop-1-enyl]-1-methyl-2H-pyrrol-5-one
CID 143989427
4-(fluoromethyl)-3-[(1Z)-3-methoxybuta-1,3-dienyl]-1-methyl-2H-pyrrol-5-one
CID 143990218
3-[(Z)-4-ethoxypent-2-enyl]-4-(1-fluoroethenyl)-1-methyl-2H-pyrrol-5-one
CID 143990956
4-(1-fluoroethenyl)-3-[(Z)-3-methoxyprop-1-enyl]-1-methyl-2H-pyrrol-5-one
CID 143991028
4-(1-fluoroethyl)-3-[(Z)-3-methoxybut-1-enyl]-1-methyl-2H-pyrrol-5-one
CID 143991487
[(Z,2R)-pent-3-en-2-yl] (E)-3-(1-acetyl-3,6-dihydro-2H-pyridin-5-yl)prop-2-enoate
CID 58630639
4-buta-1,3-dien-2-yl-3-(3-ethoxyprop-1-enyl)-1-methyl-2H-pyrrol-5-one
CID 91502773
N-ethyl-N-(2-ethylidene-4-methoxy-5-methylhexa-3,5-dienyl)-4-methylidenehex-2-enamide
CID 123850279
1,4-diethyl-3-[(Z)-3-methoxyprop-1-enyl]-2H-pyrrol-5-one
CID 126748481
(E)-N-ethyl-N-[2-[[(2Z,4E)-4-methoxyhepta-2,4-dienyl]-methylamino]ethyl]-2-methylbut-2-enamide
CID 129209911
N-[(3E,5Z)-5-ethenoxy-4-methylocta-3,5,7-trienyl]-N-ethylprop-2-enamide
CID 139520080

Frequently Asked Questions

What is the IUPAC name of (Z)-N-acetyl-N-but-3-enyl-5-methoxy-2-propan-2-ylidenehex-3-enamide;ethane?
The IUPAC name of (Z)-N-acetyl-N-but-3-enyl-5-methoxy-2-propan-2-ylidenehex-3-enamide;ethane (CID 143887393) is (Z)-N-acetyl-N-but-3-enyl-5-methoxy-2-propan-2-ylidenehex-3-enamide;ethane.
What is the SMILES notation for (Z)-N-acetyl-N-but-3-enyl-5-methoxy-2-propan-2-ylidenehex-3-enamide;ethane?
The canonical SMILES for (Z)-N-acetyl-N-but-3-enyl-5-methoxy-2-propan-2-ylidenehex-3-enamide;ethane is C=CCCN(C(C)=O)C(=O)C(/C=C\C(C)OC)=C(C)C.CC.
What is the InChIKey of (Z)-N-acetyl-N-but-3-enyl-5-methoxy-2-propan-2-ylidenehex-3-enamide;ethane?
The InChIKey is ALXPZOGMCKNLME-KVVVOXFISA-N. The full InChI is InChI=1S/C16H25NO3.C2H6/c1-7-8-11-17(14(5)18)16(19)15(12(2)3)10-9-13(4)20-6;1-2/h7,9-10,13H,1,8,11H2,2-6H3;1-2H3/b10-9-;.
What are the key properties of (Z)-N-acetyl-N-but-3-enyl-5-methoxy-2-propan-2-ylidenehex-3-enamide;ethane?
(Z)-N-acetyl-N-but-3-enyl-5-methoxy-2-propan-2-ylidenehex-3-enamide;ethane has a molecular weight of 309.45 g/mol, XLogP of 3.89, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-acetyl-N-but-3-enyl-5-methoxy-2-propan-2-ylidenehex-3-enamide;ethane is sourced from PubChem (CID 143887393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).