2-(2-methylprop-2-enoyloxy)ethyl 4-chloro-4-oxobutanoate

C10H13ClO5 — CID 58942580

IUPAC2-(2-methylprop-2-enoyloxy)ethyl 4-chloro-4-oxobutanoate
SMILESC=C(C)C(=O)OCCOC(=O)CCC(=O)Cl
InChIInChI=1S/C10H13ClO5/c1-7(2)10(14)16-6-5-15-9(13)4-3-8(11)12/h1,3-6H2,2H3
InChIKeyBYUXMRWGYGNGMT-UHFFFAOYSA-N
MW248.66 g/mol
LogP1.19
Rot. Bonds7

About 2-(2-methylprop-2-enoyloxy)ethyl 4-chloro-4-oxobutanoate

2-(2-methylprop-2-enoyloxy)ethyl 4-chloro-4-oxobutanoate (PubChem CID 58942580) has the molecular formula C10H13ClO5 and a molecular weight of 248.66 g/mol. Its IUPAC name is 2-(2-methylprop-2-enoyloxy)ethyl 4-chloro-4-oxobutanoate.

Molecular Properties

Compound Name2-(2-methylprop-2-enoyloxy)ethyl 4-chloro-4-oxobutanoate
PubChem CID58942580
Molecular FormulaC10H13ClO5
Molecular Weight248.66 g/mol
Exact Mass248.05
IUPAC Name2-(2-methylprop-2-enoyloxy)ethyl 4-chloro-4-oxobutanoate
SMILESC=C(C)C(=O)OCCOC(=O)CCC(=O)Cl
InChIInChI=1S/C10H13ClO5/c1-7(2)10(14)16-6-5-15-9(13)4-3-8(11)12/h1,3-6H2,2H3
InChIKeyBYUXMRWGYGNGMT-UHFFFAOYSA-N
XLogP1.19
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.66
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', '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

4-O-chloro 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate
CID 140816543
2-(2-methylprop-2-enoyloxy)ethyl 4-hydroxypent-4-enoate
CID 89274312
2-(3-chloro-3-oxopropoxy)ethyl 2-methylprop-2-enoate
CID 87696960
2-[3-[[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]disulfanyl]propanoyloxy]ethyl 2-methylprop-2-enoate
CID 155426077
2-(3-cyanatopropanoyloxy)ethyl 2-methylprop-2-enoate
CID 129129901
ethene;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 173009937
1-O-methyl 5-O-[2-(2-methylprop-2-enoyloxy)ethyl] pentanedioate
CID 19981207
2-(2-methylprop-2-enoyloxy)ethyl docosanoate
CID 135130314
2-(2-methylprop-2-enoyloxy)ethyl 8-hydroxyoctanoate
CID 141150360
2-(2-methylprop-2-enoyloxy)ethyl 4-cyanatobutanoate
CID 129107798
2-(2-methylprop-2-enoyloxy)ethyl 6-(4-chlorobutanoyloxy)hexanoate
CID 102447588
[2-[2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethoxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 58663419

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enoyloxy)ethyl 4-chloro-4-oxobutanoate?
The IUPAC name of 2-(2-methylprop-2-enoyloxy)ethyl 4-chloro-4-oxobutanoate (CID 58942580) is 2-(2-methylprop-2-enoyloxy)ethyl 4-chloro-4-oxobutanoate.
What is the SMILES notation for 2-(2-methylprop-2-enoyloxy)ethyl 4-chloro-4-oxobutanoate?
The canonical SMILES for 2-(2-methylprop-2-enoyloxy)ethyl 4-chloro-4-oxobutanoate is C=C(C)C(=O)OCCOC(=O)CCC(=O)Cl.
What is the InChIKey of 2-(2-methylprop-2-enoyloxy)ethyl 4-chloro-4-oxobutanoate?
The InChIKey is BYUXMRWGYGNGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClO5/c1-7(2)10(14)16-6-5-15-9(13)4-3-8(11)12/h1,3-6H2,2H3.
What are the key properties of 2-(2-methylprop-2-enoyloxy)ethyl 4-chloro-4-oxobutanoate?
2-(2-methylprop-2-enoyloxy)ethyl 4-chloro-4-oxobutanoate has a molecular weight of 248.66 g/mol, XLogP of 1.19, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enoyloxy)ethyl 4-chloro-4-oxobutanoate is sourced from PubChem (CID 58942580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).