1-[(5Z)-5-(1-bromoethylidene)-2-oxofuran-3-yl]butyl propanoate

C13H17BrO4 — CID 59760027

IUPAC1-[(5Z)-5-(1-bromoethylidene)-2-oxofuran-3-yl]butyl propanoate
SMILESCCCC(OC(=O)CC)C1=C/C(=C(\C)Br)OC1=O
InChIInChI=1S/C13H17BrO4/c1-4-6-10(17-12(15)5-2)9-7-11(8(3)14)18-13(9)16/h7,10H,4-6H2,1-3H3/b11-8-
InChIKeyPJVLKDJGNUZKAX-FLIBITNWSA-N
MW317.18 g/mol
LogP3.22
Rot. Bonds5

About 1-[(5Z)-5-(1-bromoethylidene)-2-oxofuran-3-yl]butyl propanoate

1-[(5Z)-5-(1-bromoethylidene)-2-oxofuran-3-yl]butyl propanoate (PubChem CID 59760027) has the molecular formula C13H17BrO4 and a molecular weight of 317.18 g/mol. Its IUPAC name is 1-[(5Z)-5-(1-bromoethylidene)-2-oxofuran-3-yl]butyl propanoate.

Molecular Properties

Compound Name1-[(5Z)-5-(1-bromoethylidene)-2-oxofuran-3-yl]butyl propanoate
PubChem CID59760027
Molecular FormulaC13H17BrO4
Molecular Weight317.18 g/mol
Exact Mass316.03
IUPAC Name1-[(5Z)-5-(1-bromoethylidene)-2-oxofuran-3-yl]butyl propanoate
SMILESCCCC(OC(=O)CC)C1=C/C(=C(\C)Br)OC1=O
InChIInChI=1S/C13H17BrO4/c1-4-6-10(17-12(15)5-2)9-7-11(8(3)14)18-13(9)16/h7,10H,4-6H2,1-3H3/b11-8-
InChIKeyPJVLKDJGNUZKAX-FLIBITNWSA-N
XLogP3.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(5Z)-5-(1-bromoethylidene)-2-oxofuran-3-yl]butyl propanoate?
The IUPAC name of 1-[(5Z)-5-(1-bromoethylidene)-2-oxofuran-3-yl]butyl propanoate (CID 59760027) is 1-[(5Z)-5-(1-bromoethylidene)-2-oxofuran-3-yl]butyl propanoate.
What is the SMILES notation for 1-[(5Z)-5-(1-bromoethylidene)-2-oxofuran-3-yl]butyl propanoate?
The canonical SMILES for 1-[(5Z)-5-(1-bromoethylidene)-2-oxofuran-3-yl]butyl propanoate is CCCC(OC(=O)CC)C1=C/C(=C(\C)Br)OC1=O.
What is the InChIKey of 1-[(5Z)-5-(1-bromoethylidene)-2-oxofuran-3-yl]butyl propanoate?
The InChIKey is PJVLKDJGNUZKAX-FLIBITNWSA-N. The full InChI is InChI=1S/C13H17BrO4/c1-4-6-10(17-12(15)5-2)9-7-11(8(3)14)18-13(9)16/h7,10H,4-6H2,1-3H3/b11-8-.
What are the key properties of 1-[(5Z)-5-(1-bromoethylidene)-2-oxofuran-3-yl]butyl propanoate?
1-[(5Z)-5-(1-bromoethylidene)-2-oxofuran-3-yl]butyl propanoate has a molecular weight of 317.18 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5Z)-5-(1-bromoethylidene)-2-oxofuran-3-yl]butyl propanoate is sourced from PubChem (CID 59760027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).