dimethyl 2-(2-bromoprop-2-enyl)-2-[6-(2-ethenyl-1,3-dioxolan-2-yl)hex-2-ynyl]propanedioate

C19H25BrO6 — CID 10071282

IUPACdimethyl 2-(2-bromoprop-2-enyl)-2-[6-(2-ethenyl-1,3-dioxolan-2-yl)hex-2-ynyl]propanedioate
SMILESC=CC1(CCCC#CCC(CC(=C)Br)(C(=O)OC)C(=O)OC)OCCO1
InChIInChI=1S/C19H25BrO6/c1-5-19(25-12-13-26-19)11-9-7-6-8-10-18(14-15(2)20,16(21)23-3)17(22)24-4/h5H,1-2,7,9-14H2,3-4H3
InChIKeyQBXMSZPUTNKFIY-UHFFFAOYSA-N
MW429.31 g/mol
LogP3.11
Rot. Bonds9

About dimethyl 2-(2-bromoprop-2-enyl)-2-[6-(2-ethenyl-1,3-dioxolan-2-yl)hex-2-ynyl]propanedioate

dimethyl 2-(2-bromoprop-2-enyl)-2-[6-(2-ethenyl-1,3-dioxolan-2-yl)hex-2-ynyl]propanedioate (PubChem CID 10071282) has the molecular formula C19H25BrO6 and a molecular weight of 429.31 g/mol. Its IUPAC name is dimethyl 2-(2-bromoprop-2-enyl)-2-[6-(2-ethenyl-1,3-dioxolan-2-yl)hex-2-ynyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-(2-bromoprop-2-enyl)-2-[6-(2-ethenyl-1,3-dioxolan-2-yl)hex-2-ynyl]propanedioate
PubChem CID10071282
Molecular FormulaC19H25BrO6
Molecular Weight429.31 g/mol
Exact Mass428.08
IUPAC Namedimethyl 2-(2-bromoprop-2-enyl)-2-[6-(2-ethenyl-1,3-dioxolan-2-yl)hex-2-ynyl]propanedioate
SMILESC=CC1(CCCC#CCC(CC(=C)Br)(C(=O)OC)C(=O)OC)OCCO1
InChIInChI=1S/C19H25BrO6/c1-5-19(25-12-13-26-19)11-9-7-6-8-10-18(14-15(2)20,16(21)23-3)17(22)24-4/h5H,1-2,7,9-14H2,3-4H3
InChIKeyQBXMSZPUTNKFIY-UHFFFAOYSA-N
XLogP3.11
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.31
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(2-bromoprop-2-enyl)-2-[6-(2-ethenyl-1,3-dioxolan-2-yl)hex-2-ynyl]propanedioate?
The IUPAC name of dimethyl 2-(2-bromoprop-2-enyl)-2-[6-(2-ethenyl-1,3-dioxolan-2-yl)hex-2-ynyl]propanedioate (CID 10071282) is dimethyl 2-(2-bromoprop-2-enyl)-2-[6-(2-ethenyl-1,3-dioxolan-2-yl)hex-2-ynyl]propanedioate.
What is the SMILES notation for dimethyl 2-(2-bromoprop-2-enyl)-2-[6-(2-ethenyl-1,3-dioxolan-2-yl)hex-2-ynyl]propanedioate?
The canonical SMILES for dimethyl 2-(2-bromoprop-2-enyl)-2-[6-(2-ethenyl-1,3-dioxolan-2-yl)hex-2-ynyl]propanedioate is C=CC1(CCCC#CCC(CC(=C)Br)(C(=O)OC)C(=O)OC)OCCO1.
What is the InChIKey of dimethyl 2-(2-bromoprop-2-enyl)-2-[6-(2-ethenyl-1,3-dioxolan-2-yl)hex-2-ynyl]propanedioate?
The InChIKey is QBXMSZPUTNKFIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BrO6/c1-5-19(25-12-13-26-19)11-9-7-6-8-10-18(14-15(2)20,16(21)23-3)17(22)24-4/h5H,1-2,7,9-14H2,3-4H3.
What are the key properties of dimethyl 2-(2-bromoprop-2-enyl)-2-[6-(2-ethenyl-1,3-dioxolan-2-yl)hex-2-ynyl]propanedioate?
dimethyl 2-(2-bromoprop-2-enyl)-2-[6-(2-ethenyl-1,3-dioxolan-2-yl)hex-2-ynyl]propanedioate has a molecular weight of 429.31 g/mol, XLogP of 3.11, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2-bromoprop-2-enyl)-2-[6-(2-ethenyl-1,3-dioxolan-2-yl)hex-2-ynyl]propanedioate is sourced from PubChem (CID 10071282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).