(E,4E)-4-(4,5-dimethyl-1,3-dihydropyrrol-2-ylidene)-2-ethenylbut-2-enal

C12H15NO — CID 167484187

IUPAC(E,4E)-4-(4,5-dimethyl-1,3-dihydropyrrol-2-ylidene)-2-ethenylbut-2-enal
SMILESC=C/C(C=O)=C\C=C1/CC(C)=C(C)N1
InChIInChI=1S/C12H15NO/c1-4-11(8-14)5-6-12-7-9(2)10(3)13-12/h4-6,8,13H,1,7H2,2-3H3/b11-5+,12-6+
InChIKeyGBUQLMPJDJUVKX-YDWXAUTNSA-N
MW189.26 g/mol
LogP2.47
Rot. Bonds3

About (E,4E)-4-(4,5-dimethyl-1,3-dihydropyrrol-2-ylidene)-2-ethenylbut-2-enal

(E,4E)-4-(4,5-dimethyl-1,3-dihydropyrrol-2-ylidene)-2-ethenylbut-2-enal (PubChem CID 167484187) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is (E,4E)-4-(4,5-dimethyl-1,3-dihydropyrrol-2-ylidene)-2-ethenylbut-2-enal.

Molecular Properties

Compound Name(E,4E)-4-(4,5-dimethyl-1,3-dihydropyrrol-2-ylidene)-2-ethenylbut-2-enal
PubChem CID167484187
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name(E,4E)-4-(4,5-dimethyl-1,3-dihydropyrrol-2-ylidene)-2-ethenylbut-2-enal
SMILESC=C/C(C=O)=C\C=C1/CC(C)=C(C)N1
InChIInChI=1S/C12H15NO/c1-4-11(8-14)5-6-12-7-9(2)10(3)13-12/h4-6,8,13H,1,7H2,2-3H3/b11-5+,12-6+
InChIKeyGBUQLMPJDJUVKX-YDWXAUTNSA-N
XLogP2.47
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 145154775
(2E,4Z)-2-ethenylhepta-2,4-dienal
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(2E,4E)-2-ethenyl-5-(4-hydroxyphenyl)hexa-2,4-dienal
CID 167167360
(2E,4E)-2-ethenyl-5-phenylmethoxyhexa-2,4-dienal
CID 89233622
[(2Z)-2-formylpenta-2,4-dienylidene]tungsten
CID 58256469
(2E)-2-ethenyl-5-methylhexa-2,5-dienal
CID 145355819
1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,3-diazinane-2,4-dione
CID 171565223
ethane;1-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-1,3-diazinane-2,4-dione
CID 171565229
(2E)-2-ethenyl-6-methylhepta-2,5-dienal
CID 5369951
(E)-2-ethenyl-4-methylidenehex-2-enal
CID 142874155
1-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-1,3-diazinane-2,4-dione
CID 171565230
(2E,4E,6Z)-2-ethenyl-6-methoxy-5-methylnona-2,4,6-trienal
CID 144880965

Frequently Asked Questions

What is the IUPAC name of (E,4E)-4-(4,5-dimethyl-1,3-dihydropyrrol-2-ylidene)-2-ethenylbut-2-enal?
The IUPAC name of (E,4E)-4-(4,5-dimethyl-1,3-dihydropyrrol-2-ylidene)-2-ethenylbut-2-enal (CID 167484187) is (E,4E)-4-(4,5-dimethyl-1,3-dihydropyrrol-2-ylidene)-2-ethenylbut-2-enal.
What is the SMILES notation for (E,4E)-4-(4,5-dimethyl-1,3-dihydropyrrol-2-ylidene)-2-ethenylbut-2-enal?
The canonical SMILES for (E,4E)-4-(4,5-dimethyl-1,3-dihydropyrrol-2-ylidene)-2-ethenylbut-2-enal is C=C/C(C=O)=C\C=C1/CC(C)=C(C)N1.
What is the InChIKey of (E,4E)-4-(4,5-dimethyl-1,3-dihydropyrrol-2-ylidene)-2-ethenylbut-2-enal?
The InChIKey is GBUQLMPJDJUVKX-YDWXAUTNSA-N. The full InChI is InChI=1S/C12H15NO/c1-4-11(8-14)5-6-12-7-9(2)10(3)13-12/h4-6,8,13H,1,7H2,2-3H3/b11-5+,12-6+.
What are the key properties of (E,4E)-4-(4,5-dimethyl-1,3-dihydropyrrol-2-ylidene)-2-ethenylbut-2-enal?
(E,4E)-4-(4,5-dimethyl-1,3-dihydropyrrol-2-ylidene)-2-ethenylbut-2-enal has a molecular weight of 189.26 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4E)-4-(4,5-dimethyl-1,3-dihydropyrrol-2-ylidene)-2-ethenylbut-2-enal is sourced from PubChem (CID 167484187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).