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

C14H19BrO4 — CID 59760036

IUPAC1-[(5Z)-5-(1-bromoethylidene)-2-oxofuran-3-yl]butyl butanoate
SMILESCCCC(=O)OC(CCC)C1=C/C(=C(\C)Br)OC1=O
InChIInChI=1S/C14H19BrO4/c1-4-6-11(18-13(16)7-5-2)10-8-12(9(3)15)19-14(10)17/h8,11H,4-7H2,1-3H3/b12-9-
InChIKeyUDVCRRBNHNTICU-XFXZXTDPSA-N
MW331.21 g/mol
LogP3.61
Rot. Bonds6

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

1-[(5Z)-5-(1-bromoethylidene)-2-oxofuran-3-yl]butyl butanoate (PubChem CID 59760036) has the molecular formula C14H19BrO4 and a molecular weight of 331.21 g/mol. Its IUPAC name is 1-[(5Z)-5-(1-bromoethylidene)-2-oxofuran-3-yl]butyl butanoate.

Molecular Properties

Compound Name1-[(5Z)-5-(1-bromoethylidene)-2-oxofuran-3-yl]butyl butanoate
PubChem CID59760036
Molecular FormulaC14H19BrO4
Molecular Weight331.21 g/mol
Exact Mass330.05
IUPAC Name1-[(5Z)-5-(1-bromoethylidene)-2-oxofuran-3-yl]butyl butanoate
SMILESCCCC(=O)OC(CCC)C1=C/C(=C(\C)Br)OC1=O
InChIInChI=1S/C14H19BrO4/c1-4-6-11(18-13(16)7-5-2)10-8-12(9(3)15)19-14(10)17/h8,11H,4-7H2,1-3H3/b12-9-
InChIKeyUDVCRRBNHNTICU-XFXZXTDPSA-N
XLogP3.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 53.61
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 butanoate?
The IUPAC name of 1-[(5Z)-5-(1-bromoethylidene)-2-oxofuran-3-yl]butyl butanoate (CID 59760036) is 1-[(5Z)-5-(1-bromoethylidene)-2-oxofuran-3-yl]butyl butanoate.
What is the SMILES notation for 1-[(5Z)-5-(1-bromoethylidene)-2-oxofuran-3-yl]butyl butanoate?
The canonical SMILES for 1-[(5Z)-5-(1-bromoethylidene)-2-oxofuran-3-yl]butyl butanoate is CCCC(=O)OC(CCC)C1=C/C(=C(\C)Br)OC1=O.
What is the InChIKey of 1-[(5Z)-5-(1-bromoethylidene)-2-oxofuran-3-yl]butyl butanoate?
The InChIKey is UDVCRRBNHNTICU-XFXZXTDPSA-N. The full InChI is InChI=1S/C14H19BrO4/c1-4-6-11(18-13(16)7-5-2)10-8-12(9(3)15)19-14(10)17/h8,11H,4-7H2,1-3H3/b12-9-.
What are the key properties of 1-[(5Z)-5-(1-bromoethylidene)-2-oxofuran-3-yl]butyl butanoate?
1-[(5Z)-5-(1-bromoethylidene)-2-oxofuran-3-yl]butyl butanoate has a molecular weight of 331.21 g/mol, XLogP of 3.61, 6 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 butanoate is sourced from PubChem (CID 59760036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).