3-butyl-5-(iodomethylidene)oxolan-2-one

C9H13IO2 — CID 54066708

IUPAC3-butyl-5-(iodomethylidene)oxolan-2-one
SMILESCCCCC1CC(=CI)OC1=O
InChIInChI=1S/C9H13IO2/c1-2-3-4-7-5-8(6-10)12-9(7)11/h6-7H,2-5H2,1H3
InChIKeyMDMZYWFYBKBGTR-UHFFFAOYSA-N
MW280.10 g/mol
LogP3.02
Rot. Bonds3

About 3-butyl-5-(iodomethylidene)oxolan-2-one

3-butyl-5-(iodomethylidene)oxolan-2-one (PubChem CID 54066708) has the molecular formula C9H13IO2 and a molecular weight of 280.10 g/mol. Its IUPAC name is 3-butyl-5-(iodomethylidene)oxolan-2-one.

Molecular Properties

Compound Name3-butyl-5-(iodomethylidene)oxolan-2-one
PubChem CID54066708
Molecular FormulaC9H13IO2
Molecular Weight280.10 g/mol
Exact Mass280.00
IUPAC Name3-butyl-5-(iodomethylidene)oxolan-2-one
SMILESCCCCC1CC(=CI)OC1=O
InChIInChI=1S/C9H13IO2/c1-2-3-4-7-5-8(6-10)12-9(7)11/h6-7H,2-5H2,1H3
InChIKeyMDMZYWFYBKBGTR-UHFFFAOYSA-N
XLogP3.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.10
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-5-(iodomethylidene)oxolan-2-one?
The IUPAC name of 3-butyl-5-(iodomethylidene)oxolan-2-one (CID 54066708) is 3-butyl-5-(iodomethylidene)oxolan-2-one.
What is the SMILES notation for 3-butyl-5-(iodomethylidene)oxolan-2-one?
The canonical SMILES for 3-butyl-5-(iodomethylidene)oxolan-2-one is CCCCC1CC(=CI)OC1=O.
What is the InChIKey of 3-butyl-5-(iodomethylidene)oxolan-2-one?
The InChIKey is MDMZYWFYBKBGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13IO2/c1-2-3-4-7-5-8(6-10)12-9(7)11/h6-7H,2-5H2,1H3.
What are the key properties of 3-butyl-5-(iodomethylidene)oxolan-2-one?
3-butyl-5-(iodomethylidene)oxolan-2-one has a molecular weight of 280.10 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5-(iodomethylidene)oxolan-2-one is sourced from PubChem (CID 54066708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).