3-(5-chloropentyl)-4-methylfuran-2,5-dione

C10H13ClO3 — CID 11378943

IUPAC3-(5-chloropentyl)-4-methylfuran-2,5-dione
SMILESCC1=C(CCCCCCl)C(=O)OC1=O
InChIInChI=1S/C10H13ClO3/c1-7-8(5-3-2-4-6-11)10(13)14-9(7)12/h2-6H2,1H3
InChIKeyRAFCCGNEIQCRIA-UHFFFAOYSA-N
MW216.66 g/mol
LogP2.19
Rot. Bonds5

About 3-(5-chloropentyl)-4-methylfuran-2,5-dione

3-(5-chloropentyl)-4-methylfuran-2,5-dione (PubChem CID 11378943) has the molecular formula C10H13ClO3 and a molecular weight of 216.66 g/mol. Its IUPAC name is 3-(5-chloropentyl)-4-methylfuran-2,5-dione.

Molecular Properties

Compound Name3-(5-chloropentyl)-4-methylfuran-2,5-dione
PubChem CID11378943
Molecular FormulaC10H13ClO3
Molecular Weight216.66 g/mol
Exact Mass216.06
IUPAC Name3-(5-chloropentyl)-4-methylfuran-2,5-dione
SMILESCC1=C(CCCCCCl)C(=O)OC1=O
InChIInChI=1S/C10H13ClO3/c1-7-8(5-3-2-4-6-11)10(13)14-9(7)12/h2-6H2,1H3
InChIKeyRAFCCGNEIQCRIA-UHFFFAOYSA-N
XLogP2.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.66
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloropentyl)-4-methylfuran-2,5-dione?
The IUPAC name of 3-(5-chloropentyl)-4-methylfuran-2,5-dione (CID 11378943) is 3-(5-chloropentyl)-4-methylfuran-2,5-dione.
What is the SMILES notation for 3-(5-chloropentyl)-4-methylfuran-2,5-dione?
The canonical SMILES for 3-(5-chloropentyl)-4-methylfuran-2,5-dione is CC1=C(CCCCCCl)C(=O)OC1=O.
What is the InChIKey of 3-(5-chloropentyl)-4-methylfuran-2,5-dione?
The InChIKey is RAFCCGNEIQCRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClO3/c1-7-8(5-3-2-4-6-11)10(13)14-9(7)12/h2-6H2,1H3.
What are the key properties of 3-(5-chloropentyl)-4-methylfuran-2,5-dione?
3-(5-chloropentyl)-4-methylfuran-2,5-dione has a molecular weight of 216.66 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloropentyl)-4-methylfuran-2,5-dione is sourced from PubChem (CID 11378943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).