dipentyl (E)-2-bromobut-2-enedioate

C14H23BrO4 — CID 87924562

IUPACdipentyl (E)-2-bromobut-2-enedioate
SMILESCCCCCOC(=O)/C=C(/Br)C(=O)OCCCCC
InChIInChI=1S/C14H23BrO4/c1-3-5-7-9-18-13(16)11-12(15)14(17)19-10-8-6-4-2/h11H,3-10H2,1-2H3/b12-11+
InChIKeySFNTWTVPDIWIEH-VAWYXSNFSA-N
MW335.24 g/mol
LogP3.73
Rot. Bonds10

About dipentyl (E)-2-bromobut-2-enedioate

dipentyl (E)-2-bromobut-2-enedioate (PubChem CID 87924562) has the molecular formula C14H23BrO4 and a molecular weight of 335.24 g/mol. Its IUPAC name is dipentyl (E)-2-bromobut-2-enedioate.

Molecular Properties

Compound Namedipentyl (E)-2-bromobut-2-enedioate
PubChem CID87924562
Molecular FormulaC14H23BrO4
Molecular Weight335.24 g/mol
Exact Mass334.08
IUPAC Namedipentyl (E)-2-bromobut-2-enedioate
SMILESCCCCCOC(=O)/C=C(/Br)C(=O)OCCCCC
InChIInChI=1S/C14H23BrO4/c1-3-5-7-9-18-13(16)11-12(15)14(17)19-10-8-6-4-2/h11H,3-10H2,1-2H3/b12-11+
InChIKeySFNTWTVPDIWIEH-VAWYXSNFSA-N
XLogP3.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.24
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of dipentyl (E)-2-bromobut-2-enedioate?
The IUPAC name of dipentyl (E)-2-bromobut-2-enedioate (CID 87924562) is dipentyl (E)-2-bromobut-2-enedioate.
What is the SMILES notation for dipentyl (E)-2-bromobut-2-enedioate?
The canonical SMILES for dipentyl (E)-2-bromobut-2-enedioate is CCCCCOC(=O)/C=C(/Br)C(=O)OCCCCC.
What is the InChIKey of dipentyl (E)-2-bromobut-2-enedioate?
The InChIKey is SFNTWTVPDIWIEH-VAWYXSNFSA-N. The full InChI is InChI=1S/C14H23BrO4/c1-3-5-7-9-18-13(16)11-12(15)14(17)19-10-8-6-4-2/h11H,3-10H2,1-2H3/b12-11+.
What are the key properties of dipentyl (E)-2-bromobut-2-enedioate?
dipentyl (E)-2-bromobut-2-enedioate has a molecular weight of 335.24 g/mol, XLogP of 3.73, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipentyl (E)-2-bromobut-2-enedioate is sourced from PubChem (CID 87924562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).