(2Z,3E)-2-[1-(dimethylamino)propan-2-ylidene]-4-methoxyhexa-3,5-dienal

C12H19NO2 — CID 143510206

IUPAC(2Z,3E)-2-[1-(dimethylamino)propan-2-ylidene]-4-methoxyhexa-3,5-dienal
SMILESC=C/C(=C\C(C=O)=C(/C)CN(C)C)OC
InChIInChI=1S/C12H19NO2/c1-6-12(15-5)7-11(9-14)10(2)8-13(3)4/h6-7,9H,1,8H2,2-5H3/b11-10-,12-7+
InChIKeyCNUYUOQCSIUFQL-LVILPVEGSA-N
MW209.29 g/mol
LogP1.78
Rot. Bonds6

About (2Z,3E)-2-[1-(dimethylamino)propan-2-ylidene]-4-methoxyhexa-3,5-dienal

(2Z,3E)-2-[1-(dimethylamino)propan-2-ylidene]-4-methoxyhexa-3,5-dienal (PubChem CID 143510206) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is (2Z,3E)-2-[1-(dimethylamino)propan-2-ylidene]-4-methoxyhexa-3,5-dienal.

Molecular Properties

Compound Name(2Z,3E)-2-[1-(dimethylamino)propan-2-ylidene]-4-methoxyhexa-3,5-dienal
PubChem CID143510206
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name(2Z,3E)-2-[1-(dimethylamino)propan-2-ylidene]-4-methoxyhexa-3,5-dienal
SMILESC=C/C(=C\C(C=O)=C(/C)CN(C)C)OC
InChIInChI=1S/C12H19NO2/c1-6-12(15-5)7-11(9-14)10(2)8-13(3)4/h6-7,9H,1,8H2,2-5H3/b11-10-,12-7+
InChIKeyCNUYUOQCSIUFQL-LVILPVEGSA-N
XLogP1.78
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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

4-methoxyhexa-3,5-dien-2-one
CID 71435103
N-ethyl-N'-[(3Z,5E)-6-methoxy-3-methylocta-3,5,7-trien-4-yl]-N-methylmethanimidamide
CID 155416268
N-[(1Z)-2-methoxybuta-1,3-dienyl]acetamide
CID 178170806
ethane;(3E)-4-methoxyhexa-1,3,5-trien-2-amine
CID 170974286
(3E,5E,7E,9E)-3,10-dimethoxy-6,7-dimethyldodeca-1,3,5,7,9,11-hexaene
CID 155039162
3-(dimethylamino)-2-methoxyprop-2-enal
CID 29417541
(Z)-3-(dimethylamino)-2-methoxyprop-2-enal
CID 13018403
N-formylprop-2-enamide;bis(propan-2-one)
CID 22614021
(3Z,5E)-3-ethenyl-5-methoxyhepta-3,5-dienal
CID 144711448
N,N-dimethylethanamine;N-methylprop-2-enamide;hydrochloride
CID 174733111
[(2Z,4E)-5-methoxyhepta-2,4,6-trien-3-yl]boronic acid
CID 143927143
4-methoxy-2-methylpenta-2,4-dienal
CID 123705990

Frequently Asked Questions

What is the IUPAC name of (2Z,3E)-2-[1-(dimethylamino)propan-2-ylidene]-4-methoxyhexa-3,5-dienal?
The IUPAC name of (2Z,3E)-2-[1-(dimethylamino)propan-2-ylidene]-4-methoxyhexa-3,5-dienal (CID 143510206) is (2Z,3E)-2-[1-(dimethylamino)propan-2-ylidene]-4-methoxyhexa-3,5-dienal.
What is the SMILES notation for (2Z,3E)-2-[1-(dimethylamino)propan-2-ylidene]-4-methoxyhexa-3,5-dienal?
The canonical SMILES for (2Z,3E)-2-[1-(dimethylamino)propan-2-ylidene]-4-methoxyhexa-3,5-dienal is C=C/C(=C\C(C=O)=C(/C)CN(C)C)OC.
What is the InChIKey of (2Z,3E)-2-[1-(dimethylamino)propan-2-ylidene]-4-methoxyhexa-3,5-dienal?
The InChIKey is CNUYUOQCSIUFQL-LVILPVEGSA-N. The full InChI is InChI=1S/C12H19NO2/c1-6-12(15-5)7-11(9-14)10(2)8-13(3)4/h6-7,9H,1,8H2,2-5H3/b11-10-,12-7+.
What are the key properties of (2Z,3E)-2-[1-(dimethylamino)propan-2-ylidene]-4-methoxyhexa-3,5-dienal?
(2Z,3E)-2-[1-(dimethylamino)propan-2-ylidene]-4-methoxyhexa-3,5-dienal has a molecular weight of 209.29 g/mol, XLogP of 1.78, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,3E)-2-[1-(dimethylamino)propan-2-ylidene]-4-methoxyhexa-3,5-dienal is sourced from PubChem (CID 143510206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).