but-1-en-3-yne;(Z)-4-(C,N-dimethylcarbonimidoyl)hex-4-en-3-one;ethane;(3Z)-3-methylhexa-1,3-diene

C22H37NO — CID 143377920

IUPACbut-1-en-3-yne;(Z)-4-(C,N-dimethylcarbonimidoyl)hex-4-en-3-one;ethane;(3Z)-3-methylhexa-1,3-diene
SMILESC#CC=C.C/C=C(C(=O)CC)/C(C)=N/C.C=C/C(C)=C\CC.CC
InChIInChI=1S/C9H15NO.C7H12.C4H4.C2H6/c1-5-8(7(3)10-4)9(11)6-2;1-4-6-7(3)5-2;1-3-4-2;1-2/h5H,6H2,1-4H3;5-6H,2,4H2,1,3H3;1,4H,2H2;1-2H3/b8-5-,10-7+;7-6-;;
InChIKeyJIYZGGWVBFNTTC-HVBIHKPXSA-N
MW331.54 g/mol
LogP6.36
Rot. Bonds5

About but-1-en-3-yne;(Z)-4-(C,N-dimethylcarbonimidoyl)hex-4-en-3-one;ethane;(3Z)-3-methylhexa-1,3-diene

but-1-en-3-yne;(Z)-4-(C,N-dimethylcarbonimidoyl)hex-4-en-3-one;ethane;(3Z)-3-methylhexa-1,3-diene (PubChem CID 143377920) has the molecular formula C22H37NO and a molecular weight of 331.54 g/mol. Its IUPAC name is but-1-en-3-yne;(Z)-4-(C,N-dimethylcarbonimidoyl)hex-4-en-3-one;ethane;(3Z)-3-methylhexa-1,3-diene.

Molecular Properties

Compound Namebut-1-en-3-yne;(Z)-4-(C,N-dimethylcarbonimidoyl)hex-4-en-3-one;ethane;(3Z)-3-methylhexa-1,3-diene
PubChem CID143377920
Molecular FormulaC22H37NO
Molecular Weight331.54 g/mol
Exact Mass331.29
IUPAC Namebut-1-en-3-yne;(Z)-4-(C,N-dimethylcarbonimidoyl)hex-4-en-3-one;ethane;(3Z)-3-methylhexa-1,3-diene
SMILESC#CC=C.C/C=C(C(=O)CC)/C(C)=N/C.C=C/C(C)=C\CC.CC
InChIInChI=1S/C9H15NO.C7H12.C4H4.C2H6/c1-5-8(7(3)10-4)9(11)6-2;1-4-6-7(3)5-2;1-3-4-2;1-2/h5H,6H2,1-4H3;5-6H,2,4H2,1,3H3;1,4H,2H2;1-2H3/b8-5-,10-7+;7-6-;;
InChIKeyJIYZGGWVBFNTTC-HVBIHKPXSA-N
XLogP6.36
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.54
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2Z,4E,8Z,11E)-12-cyclopenta-1,3-dien-1-yl-5-ethyl-10-methyliminododeca-2,4,8,11-tetraen-6-one;ethane
CID 142918252
ethane;(5E)-5-ethenyl-2-methyl-3-methyliminohepta-1,5-dien-4-one
CID 143348027
(5E)-4-methylimino-5-[(Z)-prop-1-enyl]octa-5,7-dien-2-one
CID 143449750
(3E,5E,7E,9Z,11Z)-3-(C,N-dimethylcarbonimidoyl)-7-methyltrideca-3,5,7,9,11-pentaen-2-one;ethane
CID 143766587
butane;(E)-3-methylhex-3-en-5-yn-2-one;oct-1-en-3-imine
CID 164597855
ethane;(E)-3-ethenyl-5-methyliminohex-3-en-2-one;3-methylhexane
CID 177053627
(3Z,5E,8Z,11E)-5-ethylidene-2-methyl-10-methyliminotrideca-1,3,8,11-tetraen-6-one
CID 142918166
(2Z,4E,8Z,11E)-12-cyclopenta-1,3-dien-1-yl-5-ethyl-10-methyliminododeca-2,4,8,11-tetraen-6-one
CID 142918253
(Z)-6-methylimino-4-prop-1-en-2-ylhept-4-en-3-one
CID 143098787
(3Z,6E)-5-methylimino-6-[(Z)-prop-1-enyl]-3-prop-1-en-2-ylnona-3,6,8-trien-2-one
CID 143098941
(5E)-5-ethenyl-2-methyl-3-methyliminohepta-1,5-dien-4-one
CID 143348028
(3E,5E,7E,9Z,11Z)-3-(C,N-dimethylcarbonimidoyl)-7-methyltrideca-3,5,7,9,11-pentaen-2-one
CID 143766588

Frequently Asked Questions

What is the IUPAC name of but-1-en-3-yne;(Z)-4-(C,N-dimethylcarbonimidoyl)hex-4-en-3-one;ethane;(3Z)-3-methylhexa-1,3-diene?
The IUPAC name of but-1-en-3-yne;(Z)-4-(C,N-dimethylcarbonimidoyl)hex-4-en-3-one;ethane;(3Z)-3-methylhexa-1,3-diene (CID 143377920) is but-1-en-3-yne;(Z)-4-(C,N-dimethylcarbonimidoyl)hex-4-en-3-one;ethane;(3Z)-3-methylhexa-1,3-diene.
What is the SMILES notation for but-1-en-3-yne;(Z)-4-(C,N-dimethylcarbonimidoyl)hex-4-en-3-one;ethane;(3Z)-3-methylhexa-1,3-diene?
The canonical SMILES for but-1-en-3-yne;(Z)-4-(C,N-dimethylcarbonimidoyl)hex-4-en-3-one;ethane;(3Z)-3-methylhexa-1,3-diene is C#CC=C.C/C=C(C(=O)CC)/C(C)=N/C.C=C/C(C)=C\CC.CC.
What is the InChIKey of but-1-en-3-yne;(Z)-4-(C,N-dimethylcarbonimidoyl)hex-4-en-3-one;ethane;(3Z)-3-methylhexa-1,3-diene?
The InChIKey is JIYZGGWVBFNTTC-HVBIHKPXSA-N. The full InChI is InChI=1S/C9H15NO.C7H12.C4H4.C2H6/c1-5-8(7(3)10-4)9(11)6-2;1-4-6-7(3)5-2;1-3-4-2;1-2/h5H,6H2,1-4H3;5-6H,2,4H2,1,3H3;1,4H,2H2;1-2H3/b8-5-,10-7+;7-6-;;.
What are the key properties of but-1-en-3-yne;(Z)-4-(C,N-dimethylcarbonimidoyl)hex-4-en-3-one;ethane;(3Z)-3-methylhexa-1,3-diene?
but-1-en-3-yne;(Z)-4-(C,N-dimethylcarbonimidoyl)hex-4-en-3-one;ethane;(3Z)-3-methylhexa-1,3-diene has a molecular weight of 331.54 g/mol, XLogP of 6.36, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-en-3-yne;(Z)-4-(C,N-dimethylcarbonimidoyl)hex-4-en-3-one;ethane;(3Z)-3-methylhexa-1,3-diene is sourced from PubChem (CID 143377920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).