ethyl 2-[(Z)-4-chlorobut-2-enoxy]acetate

C8H13ClO3 — CID 57473593

IUPACethyl 2-[(Z)-4-chlorobut-2-enoxy]acetate
SMILESCCOC(=O)COC/C=C\CCl
InChIInChI=1S/C8H13ClO3/c1-2-12-8(10)7-11-6-4-3-5-9/h3-4H,2,5-7H2,1H3/b4-3-
InChIKeyNQPKDMQRPOCHCP-ARJAWSKDSA-N
MW192.64 g/mol
LogP1.36
Rot. Bonds6

About ethyl 2-[(Z)-4-chlorobut-2-enoxy]acetate

ethyl 2-[(Z)-4-chlorobut-2-enoxy]acetate (PubChem CID 57473593) has the molecular formula C8H13ClO3 and a molecular weight of 192.64 g/mol. Its IUPAC name is ethyl 2-[(Z)-4-chlorobut-2-enoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[(Z)-4-chlorobut-2-enoxy]acetate
PubChem CID57473593
Molecular FormulaC8H13ClO3
Molecular Weight192.64 g/mol
Exact Mass192.06
IUPAC Nameethyl 2-[(Z)-4-chlorobut-2-enoxy]acetate
SMILESCCOC(=O)COC/C=C\CCl
InChIInChI=1S/C8H13ClO3/c1-2-12-8(10)7-11-6-4-3-5-9/h3-4H,2,5-7H2,1H3/b4-3-
InChIKeyNQPKDMQRPOCHCP-ARJAWSKDSA-N
XLogP1.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.64
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(Z)-4-chlorobut-2-enoxy]acetic acid
CID 141058974
ethoxyethane;bis(ethyl 2-ethoxyacetate)
CID 160643191
2-(2-ethoxy-2-oxoethoxy)acetic acid
CID 11305696
benzene;ethyl 2-ethoxyacetate
CID 174867683
ethyl 2-(2-methylbut-2-enoxy)acetate
CID 123178116
ethyl 2-(2-chloroethylideneamino)oxyacetate
CID 54264942
ethyl 4-chlorobut-2-enoate
CID 71354151
ethyl 2-chloroacetate
CID 7751
ethyl 2-carbonochloridoyloxyacetate
CID 13397505
ethyl 2-(2-ethoxy-2-sulfanylideneethoxy)acetate
CID 86595203
ethyl 2-(2-sulfanylethoxy)acetate
CID 174809512
ethyl 2-butoxyacetate
CID 14419651

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(Z)-4-chlorobut-2-enoxy]acetate?
The IUPAC name of ethyl 2-[(Z)-4-chlorobut-2-enoxy]acetate (CID 57473593) is ethyl 2-[(Z)-4-chlorobut-2-enoxy]acetate.
What is the SMILES notation for ethyl 2-[(Z)-4-chlorobut-2-enoxy]acetate?
The canonical SMILES for ethyl 2-[(Z)-4-chlorobut-2-enoxy]acetate is CCOC(=O)COC/C=C\CCl.
What is the InChIKey of ethyl 2-[(Z)-4-chlorobut-2-enoxy]acetate?
The InChIKey is NQPKDMQRPOCHCP-ARJAWSKDSA-N. The full InChI is InChI=1S/C8H13ClO3/c1-2-12-8(10)7-11-6-4-3-5-9/h3-4H,2,5-7H2,1H3/b4-3-.
What are the key properties of ethyl 2-[(Z)-4-chlorobut-2-enoxy]acetate?
ethyl 2-[(Z)-4-chlorobut-2-enoxy]acetate has a molecular weight of 192.64 g/mol, XLogP of 1.36, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(Z)-4-chlorobut-2-enoxy]acetate is sourced from PubChem (CID 57473593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).