4-O-chloro 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate

C10H13ClO6 — CID 140816543

IUPAC4-O-chloro 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate
SMILESC=C(C)C(=O)OCCOC(=O)CCC(=O)OCl
InChIInChI=1S/C10H13ClO6/c1-7(2)10(14)16-6-5-15-8(12)3-4-9(13)17-11/h1,3-6H2,2H3
InChIKeyNBTLFLJBJMWAHP-UHFFFAOYSA-N
MW264.66 g/mol
LogP1.13
Rot. Bonds7

About 4-O-chloro 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate

4-O-chloro 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate (PubChem CID 140816543) has the molecular formula C10H13ClO6 and a molecular weight of 264.66 g/mol. Its IUPAC name is 4-O-chloro 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate.

Molecular Properties

Compound Name4-O-chloro 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate
PubChem CID140816543
Molecular FormulaC10H13ClO6
Molecular Weight264.66 g/mol
Exact Mass264.04
IUPAC Name4-O-chloro 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate
SMILESC=C(C)C(=O)OCCOC(=O)CCC(=O)OCl
InChIInChI=1S/C10H13ClO6/c1-7(2)10(14)16-6-5-15-8(12)3-4-9(13)17-11/h1,3-6H2,2H3
InChIKeyNBTLFLJBJMWAHP-UHFFFAOYSA-N
XLogP1.13
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.66
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-methylprop-2-enoyloxy)ethyl 4-chloro-4-oxobutanoate
CID 58942580
2-(2-methylprop-2-enoyloxy)ethyl 4-hydroxypent-4-enoate
CID 89274312
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-[8-[(2-methylpropan-2-yl)oxy]octyl] 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate
CID 166506025
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 6-(4-chlorobutanoyloxy)hexanoate
CID 102447588
2-(2-methylprop-2-enoyloxy)ethyl 4-cyanatobutanoate
CID 129107798
[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 4-O-chloro 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate?
The IUPAC name of 4-O-chloro 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate (CID 140816543) is 4-O-chloro 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate.
What is the SMILES notation for 4-O-chloro 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate?
The canonical SMILES for 4-O-chloro 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate is C=C(C)C(=O)OCCOC(=O)CCC(=O)OCl.
What is the InChIKey of 4-O-chloro 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate?
The InChIKey is NBTLFLJBJMWAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClO6/c1-7(2)10(14)16-6-5-15-8(12)3-4-9(13)17-11/h1,3-6H2,2H3.
What are the key properties of 4-O-chloro 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate?
4-O-chloro 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate has a molecular weight of 264.66 g/mol, XLogP of 1.13, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-chloro 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate is sourced from PubChem (CID 140816543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).