(E)-3-butoxyprop-2-enoyl chloride

C7H11ClO2 — CID 18183470

IUPAC(E)-3-butoxyprop-2-enoyl chloride
SMILESCCCCO/C=C/C(=O)Cl
InChIInChI=1S/C7H11ClO2/c1-2-3-5-10-6-4-7(8)9/h4,6H,2-3,5H2,1H3/b6-4+
InChIKeyUXWRLYJGSPMVHP-GQCTYLIASA-N
MW162.62 g/mol
LogP2.08
Rot. Bonds5

About (E)-3-butoxyprop-2-enoyl chloride

(E)-3-butoxyprop-2-enoyl chloride (PubChem CID 18183470) has the molecular formula C7H11ClO2 and a molecular weight of 162.62 g/mol. Its IUPAC name is (E)-3-butoxyprop-2-enoyl chloride.

Molecular Properties

Compound Name(E)-3-butoxyprop-2-enoyl chloride
PubChem CID18183470
Molecular FormulaC7H11ClO2
Molecular Weight162.62 g/mol
Exact Mass162.04
IUPAC Name(E)-3-butoxyprop-2-enoyl chloride
SMILESCCCCO/C=C/C(=O)Cl
InChIInChI=1S/C7H11ClO2/c1-2-3-5-10-6-4-7(8)9/h4,6H,2-3,5H2,1H3/b6-4+
InChIKeyUXWRLYJGSPMVHP-GQCTYLIASA-N
XLogP2.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.62
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-butoxyprop-2-enamide
CID 54167422
butyl 3-butoxyprop-2-enoate
CID 54529096
methyl 4-butoxy-2-oxobut-3-enoate
CID 72805302
ethyl 4-butoxy-2-oxobut-3-enoate
CID 86213496
1-[(E)-2-chloroethenoxy]butane
CID 12540865
butyl 2-oxo-4-propoxybut-3-enoate
CID 86213510
phenyl 3-butoxyprop-2-enoate
CID 67200074
1-[(E)-but-1-enoxy]butane
CID 5364928
(E)-but-2-enedioic acid;1-ethenoxybutane
CID 18004020
2-pentoxyethenol
CID 173159715
(E)-3-(3-chloropropoxy)prop-2-enoic acid
CID 55298403
2-(butoxymethylidene)propanedioic acid
CID 149150850

Frequently Asked Questions

What is the IUPAC name of (E)-3-butoxyprop-2-enoyl chloride?
The IUPAC name of (E)-3-butoxyprop-2-enoyl chloride (CID 18183470) is (E)-3-butoxyprop-2-enoyl chloride.
What is the SMILES notation for (E)-3-butoxyprop-2-enoyl chloride?
The canonical SMILES for (E)-3-butoxyprop-2-enoyl chloride is CCCCO/C=C/C(=O)Cl.
What is the InChIKey of (E)-3-butoxyprop-2-enoyl chloride?
The InChIKey is UXWRLYJGSPMVHP-GQCTYLIASA-N. The full InChI is InChI=1S/C7H11ClO2/c1-2-3-5-10-6-4-7(8)9/h4,6H,2-3,5H2,1H3/b6-4+.
What are the key properties of (E)-3-butoxyprop-2-enoyl chloride?
(E)-3-butoxyprop-2-enoyl chloride has a molecular weight of 162.62 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-butoxyprop-2-enoyl chloride is sourced from PubChem (CID 18183470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).