(5Z)-5-(bromomethylidene)-3-butylfuran-2-one

C9H11BrO2 — CID 24831300

IUPAC(5Z)-5-(bromomethylidene)-3-butylfuran-2-one
SMILESCCCCC1=C/C(=C/Br)OC1=O
InChIInChI=1S/C9H11BrO2/c1-2-3-4-7-5-8(6-10)12-9(7)11/h5-6H,2-4H2,1H3/b8-6-
InChIKeyHZADHYVRWJXVFZ-VURMDHGXSA-N
MW231.09 g/mol
LogP2.90
Rot. Bonds3

About (5Z)-5-(bromomethylidene)-3-butylfuran-2-one

(5Z)-5-(bromomethylidene)-3-butylfuran-2-one (PubChem CID 24831300) has the molecular formula C9H11BrO2 and a molecular weight of 231.09 g/mol. Its IUPAC name is (5Z)-5-(bromomethylidene)-3-butylfuran-2-one.

Molecular Properties

Compound Name(5Z)-5-(bromomethylidene)-3-butylfuran-2-one
PubChem CID24831300
Molecular FormulaC9H11BrO2
Molecular Weight231.09 g/mol
Exact Mass229.99
IUPAC Name(5Z)-5-(bromomethylidene)-3-butylfuran-2-one
SMILESCCCCC1=C/C(=C/Br)OC1=O
InChIInChI=1S/C9H11BrO2/c1-2-3-4-7-5-8(6-10)12-9(7)11/h5-6H,2-4H2,1H3/b8-6-
InChIKeyHZADHYVRWJXVFZ-VURMDHGXSA-N
XLogP2.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.09
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-(bromomethylidene)-3-butylfuran-2-one?
The IUPAC name of (5Z)-5-(bromomethylidene)-3-butylfuran-2-one (CID 24831300) is (5Z)-5-(bromomethylidene)-3-butylfuran-2-one.
What is the SMILES notation for (5Z)-5-(bromomethylidene)-3-butylfuran-2-one?
The canonical SMILES for (5Z)-5-(bromomethylidene)-3-butylfuran-2-one is CCCCC1=C/C(=C/Br)OC1=O.
What is the InChIKey of (5Z)-5-(bromomethylidene)-3-butylfuran-2-one?
The InChIKey is HZADHYVRWJXVFZ-VURMDHGXSA-N. The full InChI is InChI=1S/C9H11BrO2/c1-2-3-4-7-5-8(6-10)12-9(7)11/h5-6H,2-4H2,1H3/b8-6-.
What are the key properties of (5Z)-5-(bromomethylidene)-3-butylfuran-2-one?
(5Z)-5-(bromomethylidene)-3-butylfuran-2-one has a molecular weight of 231.09 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(bromomethylidene)-3-butylfuran-2-one is sourced from PubChem (CID 24831300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).