(3E)-3-pentylideneoxolane-2,5-dione

C9H12O3 — CID 53496748

IUPAC(3E)-3-pentylideneoxolane-2,5-dione
SMILESCCCC/C=C1\CC(=O)OC1=O
InChIInChI=1S/C9H12O3/c1-2-3-4-5-7-6-8(10)12-9(7)11/h5H,2-4,6H2,1H3/b7-5+
InChIKeyOCXPRGZLHFXMGK-FNORWQNLSA-N
MW168.19 g/mol
LogP1.58
Rot. Bonds3

About (3E)-3-pentylideneoxolane-2,5-dione

(3E)-3-pentylideneoxolane-2,5-dione (PubChem CID 53496748) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is (3E)-3-pentylideneoxolane-2,5-dione.

Molecular Properties

Compound Name(3E)-3-pentylideneoxolane-2,5-dione
PubChem CID53496748
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name(3E)-3-pentylideneoxolane-2,5-dione
SMILESCCCC/C=C1\CC(=O)OC1=O
InChIInChI=1S/C9H12O3/c1-2-3-4-5-7-6-8(10)12-9(7)11/h5H,2-4,6H2,1H3/b7-5+
InChIKeyOCXPRGZLHFXMGK-FNORWQNLSA-N
XLogP1.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-pentylideneoxolane-2,5-dione?
The IUPAC name of (3E)-3-pentylideneoxolane-2,5-dione (CID 53496748) is (3E)-3-pentylideneoxolane-2,5-dione.
What is the SMILES notation for (3E)-3-pentylideneoxolane-2,5-dione?
The canonical SMILES for (3E)-3-pentylideneoxolane-2,5-dione is CCCC/C=C1\CC(=O)OC1=O.
What is the InChIKey of (3E)-3-pentylideneoxolane-2,5-dione?
The InChIKey is OCXPRGZLHFXMGK-FNORWQNLSA-N. The full InChI is InChI=1S/C9H12O3/c1-2-3-4-5-7-6-8(10)12-9(7)11/h5H,2-4,6H2,1H3/b7-5+.
What are the key properties of (3E)-3-pentylideneoxolane-2,5-dione?
(3E)-3-pentylideneoxolane-2,5-dione has a molecular weight of 168.19 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-pentylideneoxolane-2,5-dione is sourced from PubChem (CID 53496748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).