2-chloro-3-ethoxybuta-1,3-diene

C6H9ClO — CID 102247502

IUPAC2-chloro-3-ethoxybuta-1,3-diene
SMILESC=C(Cl)C(=C)OCC
InChIInChI=1S/C6H9ClO/c1-4-8-6(3)5(2)7/h2-4H2,1H3
InChIKeyJUQQQURHDIJSEP-UHFFFAOYSA-N
MW132.59 g/mol
LogP2.29
Rot. Bonds3

About 2-chloro-3-ethoxybuta-1,3-diene

2-chloro-3-ethoxybuta-1,3-diene (PubChem CID 102247502) has the molecular formula C6H9ClO and a molecular weight of 132.59 g/mol. Its IUPAC name is 2-chloro-3-ethoxybuta-1,3-diene.

Molecular Properties

Compound Name2-chloro-3-ethoxybuta-1,3-diene
PubChem CID102247502
Molecular FormulaC6H9ClO
Molecular Weight132.59 g/mol
Exact Mass132.03
IUPAC Name2-chloro-3-ethoxybuta-1,3-diene
SMILESC=C(Cl)C(=C)OCC
InChIInChI=1S/C6H9ClO/c1-4-8-6(3)5(2)7/h2-4H2,1H3
InChIKeyJUQQQURHDIJSEP-UHFFFAOYSA-N
XLogP2.29
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.59
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

ethane;2-ethoxy-3-methylbuta-1,3-diene
CID 144636668
(3Z)-2,5-diethoxy-3,4-difluorohexa-1,3,5-triene
CID 145009677
ethane;2-ethoxy-3-fluorobuta-1,3-diene
CID 176975991
1-ethoxyethenyl 2-chloroprop-2-enoate
CID 170164191
N-[2-(3-chlorobuta-1,3-dien-2-yloxy)ethyl]-N-methylpropan-1-amine;ethane
CID 144753474
(2-chloro-1-ethoxy-3-trimethylsilyloxybuta-1,3-dienoxy)-trimethylsilane
CID 134859488
3-ethenyl-2-ethoxyhexa-1,3-diene
CID 123543199
copper(1+);1-ethoxyethenolate
CID 73187688
1,1-diethoxyethene;ethane-1,2-diol
CID 88771000
tris(1-ethoxyethenyl)indigane
CID 177444077
ethyl 3,4-dichloropent-4-enoate
CID 11008877
2-ethoxyethyl 2-ethoxyprop-2-enoate
CID 57101637

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-ethoxybuta-1,3-diene?
The IUPAC name of 2-chloro-3-ethoxybuta-1,3-diene (CID 102247502) is 2-chloro-3-ethoxybuta-1,3-diene.
What is the SMILES notation for 2-chloro-3-ethoxybuta-1,3-diene?
The canonical SMILES for 2-chloro-3-ethoxybuta-1,3-diene is C=C(Cl)C(=C)OCC.
What is the InChIKey of 2-chloro-3-ethoxybuta-1,3-diene?
The InChIKey is JUQQQURHDIJSEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClO/c1-4-8-6(3)5(2)7/h2-4H2,1H3.
What are the key properties of 2-chloro-3-ethoxybuta-1,3-diene?
2-chloro-3-ethoxybuta-1,3-diene has a molecular weight of 132.59 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-ethoxybuta-1,3-diene is sourced from PubChem (CID 102247502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).