(2E,3E)-5-chloro-2-ethylidene-3-(methylamino)hexa-3,5-dienal;propane

C12H20ClNO — CID 143662335

IUPAC(2E,3E)-5-chloro-2-ethylidene-3-(methylamino)hexa-3,5-dienal;propane
SMILESC=C(Cl)/C=C(NC)/C(C=O)=C\C.CCC
InChIInChI=1S/C9H12ClNO.C3H8/c1-4-8(6-12)9(11-3)5-7(2)10;1-3-2/h4-6,11H,2H2,1,3H3;3H2,1-2H3/b8-4+,9-5+;
InChIKeyZSEKUYPNWBHDSQ-VYMJFYGFSA-N
MW229.75 g/mol
LogP3.40
Rot. Bonds4

About (2E,3E)-5-chloro-2-ethylidene-3-(methylamino)hexa-3,5-dienal;propane

(2E,3E)-5-chloro-2-ethylidene-3-(methylamino)hexa-3,5-dienal;propane (PubChem CID 143662335) has the molecular formula C12H20ClNO and a molecular weight of 229.75 g/mol. Its IUPAC name is (2E,3E)-5-chloro-2-ethylidene-3-(methylamino)hexa-3,5-dienal;propane.

Molecular Properties

Compound Name(2E,3E)-5-chloro-2-ethylidene-3-(methylamino)hexa-3,5-dienal;propane
PubChem CID143662335
Molecular FormulaC12H20ClNO
Molecular Weight229.75 g/mol
Exact Mass229.12
IUPAC Name(2E,3E)-5-chloro-2-ethylidene-3-(methylamino)hexa-3,5-dienal;propane
SMILESC=C(Cl)/C=C(NC)/C(C=O)=C\C.CCC
InChIInChI=1S/C9H12ClNO.C3H8/c1-4-8(6-12)9(11-3)5-7(2)10;1-3-2/h4-6,11H,2H2,1,3H3;3H2,1-2H3/b8-4+,9-5+;
InChIKeyZSEKUYPNWBHDSQ-VYMJFYGFSA-N
XLogP3.40
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.75
LogP ≤ 53.40
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

(3Z)-3-(methylamino)penta-1,3-dien-2-ol
CID 89219015
(E)-N-methyl-2-[(E)-1-oxobut-2-en-2-yl]pent-2-enamide
CID 155586145
(4E)-4,6-dichloro-1-(ethylamino)-3-ethylidenehepta-4,6-dien-2-one
CID 143116447
ethene;(E)-2-(1-hydroxyethenyl)but-2-enal
CID 178007347
(2E)-2-ethylidene-3-methylidenepent-4-enal
CID 123838343
(3Z)-2-chloro-5-methylhexa-1,3,5-triene;propane
CID 142924242
(2E,4Z)-4-ethenyl-N-methylhexa-2,4-dien-3-amine
CID 126553029
(E)-2-(methylamino)-4-oxobut-2-enoyl chloride
CID 87520773
(3Z,5Z)-2-chloro-4,5-dimethylhepta-1,3,5-triene
CID 143318485
(2E,4Z)-6-chloro-N-methylhepta-2,4,6-trien-2-amine
CID 145165350
(3Z)-2-chloro-5-methylhepta-1,3-diene
CID 87430188
(2E,4Z)-6-chloro-2-methylhepta-2,4,6-trienal
CID 170108495

Frequently Asked Questions

What is the IUPAC name of (2E,3E)-5-chloro-2-ethylidene-3-(methylamino)hexa-3,5-dienal;propane?
The IUPAC name of (2E,3E)-5-chloro-2-ethylidene-3-(methylamino)hexa-3,5-dienal;propane (CID 143662335) is (2E,3E)-5-chloro-2-ethylidene-3-(methylamino)hexa-3,5-dienal;propane.
What is the SMILES notation for (2E,3E)-5-chloro-2-ethylidene-3-(methylamino)hexa-3,5-dienal;propane?
The canonical SMILES for (2E,3E)-5-chloro-2-ethylidene-3-(methylamino)hexa-3,5-dienal;propane is C=C(Cl)/C=C(NC)/C(C=O)=C\C.CCC.
What is the InChIKey of (2E,3E)-5-chloro-2-ethylidene-3-(methylamino)hexa-3,5-dienal;propane?
The InChIKey is ZSEKUYPNWBHDSQ-VYMJFYGFSA-N. The full InChI is InChI=1S/C9H12ClNO.C3H8/c1-4-8(6-12)9(11-3)5-7(2)10;1-3-2/h4-6,11H,2H2,1,3H3;3H2,1-2H3/b8-4+,9-5+;.
What are the key properties of (2E,3E)-5-chloro-2-ethylidene-3-(methylamino)hexa-3,5-dienal;propane?
(2E,3E)-5-chloro-2-ethylidene-3-(methylamino)hexa-3,5-dienal;propane has a molecular weight of 229.75 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3E)-5-chloro-2-ethylidene-3-(methylamino)hexa-3,5-dienal;propane is sourced from PubChem (CID 143662335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).