(3E)-5-methylidene-3-(oxolan-2-ylidene)oxolane-2,4-dione

C9H8O4 — CID 10442289

IUPAC(3E)-5-methylidene-3-(oxolan-2-ylidene)oxolane-2,4-dione
SMILESC=C1OC(=O)/C(=C2\CCCO2)C1=O
InChIInChI=1S/C9H8O4/c1-5-8(10)7(9(11)13-5)6-3-2-4-12-6/h1-4H2/b7-6+
InChIKeyNBPJTZQIOVMOFS-VOTSOKGWSA-N
MW180.16 g/mol
LogP0.69
Rot. Bonds

About (3E)-5-methylidene-3-(oxolan-2-ylidene)oxolane-2,4-dione

(3E)-5-methylidene-3-(oxolan-2-ylidene)oxolane-2,4-dione (PubChem CID 10442289) has the molecular formula C9H8O4 and a molecular weight of 180.16 g/mol. Its IUPAC name is (3E)-5-methylidene-3-(oxolan-2-ylidene)oxolane-2,4-dione.

Molecular Properties

Compound Name(3E)-5-methylidene-3-(oxolan-2-ylidene)oxolane-2,4-dione
PubChem CID10442289
Molecular FormulaC9H8O4
Molecular Weight180.16 g/mol
Exact Mass180.04
IUPAC Name(3E)-5-methylidene-3-(oxolan-2-ylidene)oxolane-2,4-dione
SMILESC=C1OC(=O)/C(=C2\CCCO2)C1=O
InChIInChI=1S/C9H8O4/c1-5-8(10)7(9(11)13-5)6-3-2-4-12-6/h1-4H2/b7-6+
InChIKeyNBPJTZQIOVMOFS-VOTSOKGWSA-N
XLogP0.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-5-methylidene-3-(oxolan-2-ylidene)oxolane-2,4-dione?
The IUPAC name of (3E)-5-methylidene-3-(oxolan-2-ylidene)oxolane-2,4-dione (CID 10442289) is (3E)-5-methylidene-3-(oxolan-2-ylidene)oxolane-2,4-dione.
What is the SMILES notation for (3E)-5-methylidene-3-(oxolan-2-ylidene)oxolane-2,4-dione?
The canonical SMILES for (3E)-5-methylidene-3-(oxolan-2-ylidene)oxolane-2,4-dione is C=C1OC(=O)/C(=C2\CCCO2)C1=O.
What is the InChIKey of (3E)-5-methylidene-3-(oxolan-2-ylidene)oxolane-2,4-dione?
The InChIKey is NBPJTZQIOVMOFS-VOTSOKGWSA-N. The full InChI is InChI=1S/C9H8O4/c1-5-8(10)7(9(11)13-5)6-3-2-4-12-6/h1-4H2/b7-6+.
What are the key properties of (3E)-5-methylidene-3-(oxolan-2-ylidene)oxolane-2,4-dione?
(3E)-5-methylidene-3-(oxolan-2-ylidene)oxolane-2,4-dione has a molecular weight of 180.16 g/mol, XLogP of 0.69, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-methylidene-3-(oxolan-2-ylidene)oxolane-2,4-dione is sourced from PubChem (CID 10442289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).