(2Z,4E)-5-chloro-2-ethenyl-3-ethoxyhexa-2,4-dienal

C10H13ClO2 — CID 167028025

IUPAC(2Z,4E)-5-chloro-2-ethenyl-3-ethoxyhexa-2,4-dienal
SMILESC=C/C(C=O)=C(\C=C(/C)Cl)OCC
InChIInChI=1S/C10H13ClO2/c1-4-9(7-12)10(13-5-2)6-8(3)11/h4,6-7H,1,5H2,2-3H3/b8-6+,10-9-
InChIKeyUOMBDSHNRINSQS-YGKWUCAESA-N
MW200.66 g/mol
LogP2.80
Rot. Bonds5

About (2Z,4E)-5-chloro-2-ethenyl-3-ethoxyhexa-2,4-dienal

(2Z,4E)-5-chloro-2-ethenyl-3-ethoxyhexa-2,4-dienal (PubChem CID 167028025) has the molecular formula C10H13ClO2 and a molecular weight of 200.66 g/mol. Its IUPAC name is (2Z,4E)-5-chloro-2-ethenyl-3-ethoxyhexa-2,4-dienal.

Molecular Properties

Compound Name(2Z,4E)-5-chloro-2-ethenyl-3-ethoxyhexa-2,4-dienal
PubChem CID167028025
Molecular FormulaC10H13ClO2
Molecular Weight200.66 g/mol
Exact Mass200.06
IUPAC Name(2Z,4E)-5-chloro-2-ethenyl-3-ethoxyhexa-2,4-dienal
SMILESC=C/C(C=O)=C(\C=C(/C)Cl)OCC
InChIInChI=1S/C10H13ClO2/c1-4-9(7-12)10(13-5-2)6-8(3)11/h4,6-7H,1,5H2,2-3H3/b8-6+,10-9-
InChIKeyUOMBDSHNRINSQS-YGKWUCAESA-N
XLogP2.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.66
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

(3E)-4-ethoxy-2-fluoro-3-methylhexa-1,3,5-triene
CID 145340423
ethyl 3-formyl-2-methyl-4-oxobut-2-enoate
CID 175554584
chloroethene;ethyl acetate
CID 19771492
(2Z)-3-(difluoromethoxy)-2-ethenylpenta-2,4-dienal
CID 177184192
ethyl 4-chloro-2-methyliminopent-3-enoate
CID 123813090
ethyl acetate;prop-2-enoic acid
CID 87362107
chloroethene;ethene;ethyl prop-2-enoate
CID 86733401
ethenamine;ethyl prop-2-enoate
CID 22022699
1,1-diethoxy-2-methylbuta-1,3-diene
CID 19609192
ethyl prop-2-enoate;sulfane
CID 157093783
ethyl prop-2-enoate;hydroiodide
CID 159738872
ethyl prop-2-enoate;hydrochloride
CID 87359594

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-5-chloro-2-ethenyl-3-ethoxyhexa-2,4-dienal?
The IUPAC name of (2Z,4E)-5-chloro-2-ethenyl-3-ethoxyhexa-2,4-dienal (CID 167028025) is (2Z,4E)-5-chloro-2-ethenyl-3-ethoxyhexa-2,4-dienal.
What is the SMILES notation for (2Z,4E)-5-chloro-2-ethenyl-3-ethoxyhexa-2,4-dienal?
The canonical SMILES for (2Z,4E)-5-chloro-2-ethenyl-3-ethoxyhexa-2,4-dienal is C=C/C(C=O)=C(\C=C(/C)Cl)OCC.
What is the InChIKey of (2Z,4E)-5-chloro-2-ethenyl-3-ethoxyhexa-2,4-dienal?
The InChIKey is UOMBDSHNRINSQS-YGKWUCAESA-N. The full InChI is InChI=1S/C10H13ClO2/c1-4-9(7-12)10(13-5-2)6-8(3)11/h4,6-7H,1,5H2,2-3H3/b8-6+,10-9-.
What are the key properties of (2Z,4E)-5-chloro-2-ethenyl-3-ethoxyhexa-2,4-dienal?
(2Z,4E)-5-chloro-2-ethenyl-3-ethoxyhexa-2,4-dienal has a molecular weight of 200.66 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-5-chloro-2-ethenyl-3-ethoxyhexa-2,4-dienal is sourced from PubChem (CID 167028025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).