dimethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-(2-bromoprop-2-enyl)propanedioate

C14H19BrO6 — CID 10761184

IUPACdimethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-(2-bromoprop-2-enyl)propanedioate
SMILESC=C(Br)CC(C/C=C/COC(C)=O)(C(=O)OC)C(=O)OC
InChIInChI=1S/C14H19BrO6/c1-10(15)9-14(12(17)19-3,13(18)20-4)7-5-6-8-21-11(2)16/h5-6H,1,7-9H2,2-4H3/b6-5+
InChIKeyJEGFGKYKEKUTMY-AATRIKPKSA-N
MW363.20 g/mol
LogP2.13
Rot. Bonds8

About dimethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-(2-bromoprop-2-enyl)propanedioate

dimethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-(2-bromoprop-2-enyl)propanedioate (PubChem CID 10761184) has the molecular formula C14H19BrO6 and a molecular weight of 363.20 g/mol. Its IUPAC name is dimethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-(2-bromoprop-2-enyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-(2-bromoprop-2-enyl)propanedioate
PubChem CID10761184
Molecular FormulaC14H19BrO6
Molecular Weight363.20 g/mol
Exact Mass362.04
IUPAC Namedimethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-(2-bromoprop-2-enyl)propanedioate
SMILESC=C(Br)CC(C/C=C/COC(C)=O)(C(=O)OC)C(=O)OC
InChIInChI=1S/C14H19BrO6/c1-10(15)9-14(12(17)19-3,13(18)20-4)7-5-6-8-21-11(2)16/h5-6H,1,7-9H2,2-4H3/b6-5+
InChIKeyJEGFGKYKEKUTMY-AATRIKPKSA-N
XLogP2.13
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.20
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Diethyl 2-(2-bromoprop-2-enyl)-2-prop-2-enylpropanedioate
CID 11809319
diethyl 2-(2-bromoprop-2-enyl)-2-[(2E)-penta-2,4-dienyl]propanedioate
CID 14175018
Diethyl 2-(2-bromoethyl)-2-prop-2-enylpropanedioate
CID 10781032
diethyl 2-[(E)-4-bromobut-2-enyl]-2-(2-bromoprop-2-enyl)propanedioate
CID 44247888
dimethyl 2-[(Z)-4-acetyloxybut-2-enyl]-2-prop-2-ynylpropanedioate
CID 10446492
Diethyl 3-bromocyclopent-3-ene-1,1-dicarboxylate
CID 10589631
dimethyl 2-[(Z)-4-acetyloxybut-2-enyl]-2-but-2-ynylpropanedioate
CID 11380909
dimethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-prop-2-enylpropanedioate
CID 11391969
dimethyl 2-[(E,1S)-1-acetyloxybut-2-enyl]-2-methylpropanedioate
CID 101109046
diethyl 2-[(E)-4-bromobut-2-enyl]-2-prop-2-enylpropanedioate
CID 101369173
4-O,4-O-diethyl 1-O-methyl (1E)-octa-1,6,7-triene-1,4,4-tricarboxylate
CID 101807274
dimethyl 2-but-2-ynyl-2-[(Z)-4-methoxybut-2-enyl]propanedioate
CID 102151056

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-(2-bromoprop-2-enyl)propanedioate?
The IUPAC name of dimethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-(2-bromoprop-2-enyl)propanedioate (CID 10761184) is dimethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-(2-bromoprop-2-enyl)propanedioate.
What is the SMILES notation for dimethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-(2-bromoprop-2-enyl)propanedioate?
The canonical SMILES for dimethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-(2-bromoprop-2-enyl)propanedioate is C=C(Br)CC(C/C=C/COC(C)=O)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-(2-bromoprop-2-enyl)propanedioate?
The InChIKey is JEGFGKYKEKUTMY-AATRIKPKSA-N. The full InChI is InChI=1S/C14H19BrO6/c1-10(15)9-14(12(17)19-3,13(18)20-4)7-5-6-8-21-11(2)16/h5-6H,1,7-9H2,2-4H3/b6-5+.
What are the key properties of dimethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-(2-bromoprop-2-enyl)propanedioate?
dimethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-(2-bromoprop-2-enyl)propanedioate has a molecular weight of 363.20 g/mol, XLogP of 2.13, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-(2-bromoprop-2-enyl)propanedioate is sourced from PubChem (CID 10761184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).