dimethyl 2-(2-bromoprop-2-enyl)-2-[(E)-5-methoxypent-4-en-2-ynyl]propanedioate

C14H17BrO5 — CID 11359910

IUPACdimethyl 2-(2-bromoprop-2-enyl)-2-[(E)-5-methoxypent-4-en-2-ynyl]propanedioate
SMILESC=C(Br)CC(CC#C/C=C/OC)(C(=O)OC)C(=O)OC
InChIInChI=1S/C14H17BrO5/c1-11(15)10-14(12(16)19-3,13(17)20-4)8-6-5-7-9-18-2/h7,9H,1,8,10H2,2-4H3/b9-7+
InChIKeyQYICRSUQTDMKEW-VQHVLOKHSA-N
MW345.19 g/mol
LogP2.17
Rot. Bonds6

About dimethyl 2-(2-bromoprop-2-enyl)-2-[(E)-5-methoxypent-4-en-2-ynyl]propanedioate

dimethyl 2-(2-bromoprop-2-enyl)-2-[(E)-5-methoxypent-4-en-2-ynyl]propanedioate (PubChem CID 11359910) has the molecular formula C14H17BrO5 and a molecular weight of 345.19 g/mol. Its IUPAC name is dimethyl 2-(2-bromoprop-2-enyl)-2-[(E)-5-methoxypent-4-en-2-ynyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-(2-bromoprop-2-enyl)-2-[(E)-5-methoxypent-4-en-2-ynyl]propanedioate
PubChem CID11359910
Molecular FormulaC14H17BrO5
Molecular Weight345.19 g/mol
Exact Mass344.03
IUPAC Namedimethyl 2-(2-bromoprop-2-enyl)-2-[(E)-5-methoxypent-4-en-2-ynyl]propanedioate
SMILESC=C(Br)CC(CC#C/C=C/OC)(C(=O)OC)C(=O)OC
InChIInChI=1S/C14H17BrO5/c1-11(15)10-14(12(16)19-3,13(17)20-4)8-6-5-7-9-18-2/h7,9H,1,8,10H2,2-4H3/b9-7+
InChIKeyQYICRSUQTDMKEW-VQHVLOKHSA-N
XLogP2.17
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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-[(E)-5-methoxypent-4-en-2-ynyl]propanedioate?
The IUPAC name of dimethyl 2-(2-bromoprop-2-enyl)-2-[(E)-5-methoxypent-4-en-2-ynyl]propanedioate (CID 11359910) is dimethyl 2-(2-bromoprop-2-enyl)-2-[(E)-5-methoxypent-4-en-2-ynyl]propanedioate.
What is the SMILES notation for dimethyl 2-(2-bromoprop-2-enyl)-2-[(E)-5-methoxypent-4-en-2-ynyl]propanedioate?
The canonical SMILES for dimethyl 2-(2-bromoprop-2-enyl)-2-[(E)-5-methoxypent-4-en-2-ynyl]propanedioate is C=C(Br)CC(CC#C/C=C/OC)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-(2-bromoprop-2-enyl)-2-[(E)-5-methoxypent-4-en-2-ynyl]propanedioate?
The InChIKey is QYICRSUQTDMKEW-VQHVLOKHSA-N. The full InChI is InChI=1S/C14H17BrO5/c1-11(15)10-14(12(16)19-3,13(17)20-4)8-6-5-7-9-18-2/h7,9H,1,8,10H2,2-4H3/b9-7+.
What are the key properties of dimethyl 2-(2-bromoprop-2-enyl)-2-[(E)-5-methoxypent-4-en-2-ynyl]propanedioate?
dimethyl 2-(2-bromoprop-2-enyl)-2-[(E)-5-methoxypent-4-en-2-ynyl]propanedioate has a molecular weight of 345.19 g/mol, XLogP of 2.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2-bromoprop-2-enyl)-2-[(E)-5-methoxypent-4-en-2-ynyl]propanedioate is sourced from PubChem (CID 11359910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).