(1E,3E)-1-chloro-4-ethoxybuta-1,3-diene

C6H9ClO — CID 142586184

IUPAC(1E,3E)-1-chloro-4-ethoxybuta-1,3-diene
SMILESCCO/C=C/C=C/Cl
InChIInChI=1S/C6H9ClO/c1-2-8-6-4-3-5-7/h3-6H,2H2,1H3/b5-3+,6-4+
InChIKeyOWNQLHXKTUAZSR-GGWOSOGESA-N
MW132.59 g/mol
LogP2.29
Rot. Bonds3

About (1E,3E)-1-chloro-4-ethoxybuta-1,3-diene

(1E,3E)-1-chloro-4-ethoxybuta-1,3-diene (PubChem CID 142586184) has the molecular formula C6H9ClO and a molecular weight of 132.59 g/mol. Its IUPAC name is (1E,3E)-1-chloro-4-ethoxybuta-1,3-diene.

Molecular Properties

Compound Name(1E,3E)-1-chloro-4-ethoxybuta-1,3-diene
PubChem CID142586184
Molecular FormulaC6H9ClO
Molecular Weight132.59 g/mol
Exact Mass132.03
IUPAC Name(1E,3E)-1-chloro-4-ethoxybuta-1,3-diene
SMILESCCO/C=C/C=C/Cl
InChIInChI=1S/C6H9ClO/c1-2-8-6-4-3-5-7/h3-6H,2H2,1H3/b5-3+,6-4+
InChIKeyOWNQLHXKTUAZSR-GGWOSOGESA-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

(3E)-1,4-diethoxybuta-1,3-diene
CID 173199605
(1E)-1-ethoxybuta-1,3-diene
CID 5462978
(Z)-1-ethoxypent-1-ene
CID 12512190
2-ethoxyethenyl-λ2-stannane
CID 173035861
(1E,3Z,5E)-1-chloroocta-1,3,5-triene
CID 142113042
1-(2-ethoxyethenoxy)propane
CID 154115390
tributyl-[(1E,3E)-4-ethoxybuta-1,3-dienyl]stannane
CID 10960038
(E)-1-ethoxy-3,3-dimethylbut-1-ene
CID 5462937
3-ethoxyprop-2-enylsilane
CID 150379545
3-chloro-1,3-diethoxyprop-1-ene
CID 131851158
6-chlorohexa-1,3,5-trienyl acetate
CID 174570598
1-ethoxy-3-(3-ethoxyprop-2-enyldisulfanyl)prop-1-ene
CID 134208767

Frequently Asked Questions

What is the IUPAC name of (1E,3E)-1-chloro-4-ethoxybuta-1,3-diene?
The IUPAC name of (1E,3E)-1-chloro-4-ethoxybuta-1,3-diene (CID 142586184) is (1E,3E)-1-chloro-4-ethoxybuta-1,3-diene.
What is the SMILES notation for (1E,3E)-1-chloro-4-ethoxybuta-1,3-diene?
The canonical SMILES for (1E,3E)-1-chloro-4-ethoxybuta-1,3-diene is CCO/C=C/C=C/Cl.
What is the InChIKey of (1E,3E)-1-chloro-4-ethoxybuta-1,3-diene?
The InChIKey is OWNQLHXKTUAZSR-GGWOSOGESA-N. The full InChI is InChI=1S/C6H9ClO/c1-2-8-6-4-3-5-7/h3-6H,2H2,1H3/b5-3+,6-4+.
What are the key properties of (1E,3E)-1-chloro-4-ethoxybuta-1,3-diene?
(1E,3E)-1-chloro-4-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 (1E,3E)-1-chloro-4-ethoxybuta-1,3-diene is sourced from PubChem (CID 142586184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).