1-O-(2-bromoethyl) 4-O-[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propyl] butanedioate

C23H31BrO10 — CID 59248547

IUPAC1-O-(2-bromoethyl) 4-O-[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propyl] butanedioate
SMILESC=C(C)C(=O)OCC(COC(=O)CCC(=O)OCCBr)(COC(=O)C(=C)C)COC(=O)C(=C)C
InChIInChI=1S/C23H31BrO10/c1-15(2)20(27)32-12-23(13-33-21(28)16(3)4,14-34-22(29)17(5)6)11-31-19(26)8-7-18(25)30-10-9-24/h1,3,5,7-14H2,2,4,6H3
InChIKeyVXQFJNDTMVSJAC-UHFFFAOYSA-N
MW547.40 g/mol
LogP2.59
Rot. Bonds16

About 1-O-(2-bromoethyl) 4-O-[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propyl] butanedioate

1-O-(2-bromoethyl) 4-O-[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propyl] butanedioate (PubChem CID 59248547) has the molecular formula C23H31BrO10 and a molecular weight of 547.40 g/mol. Its IUPAC name is 1-O-(2-bromoethyl) 4-O-[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propyl] butanedioate.

Molecular Properties

Compound Name1-O-(2-bromoethyl) 4-O-[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propyl] butanedioate
PubChem CID59248547
Molecular FormulaC23H31BrO10
Molecular Weight547.40 g/mol
Exact Mass546.11
IUPAC Name1-O-(2-bromoethyl) 4-O-[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propyl] butanedioate
SMILESC=C(C)C(=O)OCC(COC(=O)CCC(=O)OCCBr)(COC(=O)C(=C)C)COC(=O)C(=C)C
InChIInChI=1S/C23H31BrO10/c1-15(2)20(27)32-12-23(13-33-21(28)16(3)4,14-34-22(29)17(5)6)11-31-19(26)8-7-18(25)30-10-9-24/h1,3,5,7-14H2,2,4,6H3
InChIKeyVXQFJNDTMVSJAC-UHFFFAOYSA-N
XLogP2.59
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.40
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-O-[2-[(4-methoxy-4-oxobutanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)-2-[[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propoxy]methyl]propyl] 1-O-methyl butanedioate
CID 59248502
2-(2-methylprop-2-enoyloxy)ethyl 4-hydroxypent-4-enoate
CID 89274312
bis[2-methyl-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] dodecanedioate
CID 170682365
[3-[2,2-bis(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)propoxy]-3-oxopropyl]-methylphosphinic acid
CID 58971329
4-O-[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propyl] 1-O-(oxan-2-ylmethyl) butanedioate
CID 59248519
2-(2-methylprop-2-enoyloxy)ethyl 4-chloro-4-oxobutanoate
CID 58942580
4-O-chloro 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate
CID 140816543
ethene;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 173009937
ethene;[2-[2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethoxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 173091400
[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 3-[3-[3-[3-[3-[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propoxy]-2-methyl-3-oxopropyl]sulfanylpropanoyloxy]-2,2-bis[3-[3-[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propoxy]-2-methyl-3-oxopropyl]sulfanylpropanoyloxymethyl]propoxy]-3-oxopropyl]sulfanyl-2-methylpropanoate
CID 177077939
2,2-bis(2-methylprop-2-enoyloxymethyl)butyl 2-methylprop-2-enoate;2-methylprop-2-enoyl 2-methylprop-2-enoate
CID 174897902
[2-(ethylcarbamoyloxymethyl)-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate
CID 134452927

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-bromoethyl) 4-O-[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propyl] butanedioate?
The IUPAC name of 1-O-(2-bromoethyl) 4-O-[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propyl] butanedioate (CID 59248547) is 1-O-(2-bromoethyl) 4-O-[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propyl] butanedioate.
What is the SMILES notation for 1-O-(2-bromoethyl) 4-O-[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propyl] butanedioate?
The canonical SMILES for 1-O-(2-bromoethyl) 4-O-[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propyl] butanedioate is C=C(C)C(=O)OCC(COC(=O)CCC(=O)OCCBr)(COC(=O)C(=C)C)COC(=O)C(=C)C.
What is the InChIKey of 1-O-(2-bromoethyl) 4-O-[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propyl] butanedioate?
The InChIKey is VXQFJNDTMVSJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31BrO10/c1-15(2)20(27)32-12-23(13-33-21(28)16(3)4,14-34-22(29)17(5)6)11-31-19(26)8-7-18(25)30-10-9-24/h1,3,5,7-14H2,2,4,6H3.
What are the key properties of 1-O-(2-bromoethyl) 4-O-[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propyl] butanedioate?
1-O-(2-bromoethyl) 4-O-[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propyl] butanedioate has a molecular weight of 547.40 g/mol, XLogP of 2.59, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-bromoethyl) 4-O-[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propyl] butanedioate is sourced from PubChem (CID 59248547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).