3-methylidene-5-[2-methyl-4-(4-methylidene-5-oxooxolan-3-yl)-3-oxobutyl]oxolan-2-one

C15H18O5 — CID 14733729

IUPAC3-methylidene-5-[2-methyl-4-(4-methylidene-5-oxooxolan-3-yl)-3-oxobutyl]oxolan-2-one
SMILESC=C1CC(CC(C)C(=O)CC2COC(=O)C2=C)OC1=O
InChIInChI=1S/C15H18O5/c1-8(4-12-5-9(2)14(17)20-12)13(16)6-11-7-19-15(18)10(11)3/h8,11-12H,2-7H2,1H3
InChIKeyWGAYVDVJAJUGKO-UHFFFAOYSA-N
MW278.30 g/mol
LogP1.57
Rot. Bonds5

About 3-methylidene-5-[2-methyl-4-(4-methylidene-5-oxooxolan-3-yl)-3-oxobutyl]oxolan-2-one

3-methylidene-5-[2-methyl-4-(4-methylidene-5-oxooxolan-3-yl)-3-oxobutyl]oxolan-2-one (PubChem CID 14733729) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is 3-methylidene-5-[2-methyl-4-(4-methylidene-5-oxooxolan-3-yl)-3-oxobutyl]oxolan-2-one.

Molecular Properties

Compound Name3-methylidene-5-[2-methyl-4-(4-methylidene-5-oxooxolan-3-yl)-3-oxobutyl]oxolan-2-one
PubChem CID14733729
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Name3-methylidene-5-[2-methyl-4-(4-methylidene-5-oxooxolan-3-yl)-3-oxobutyl]oxolan-2-one
SMILESC=C1CC(CC(C)C(=O)CC2COC(=O)C2=C)OC1=O
InChIInChI=1S/C15H18O5/c1-8(4-12-5-9(2)14(17)20-12)13(16)6-11-7-19-15(18)10(11)3/h8,11-12H,2-7H2,1H3
InChIKeyWGAYVDVJAJUGKO-UHFFFAOYSA-N
XLogP1.57
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methylidene-5-[2-methyl-4-(4-methylidene-5-oxooxolan-3-yl)-3-oxobutyl]oxolan-2-one?
The IUPAC name of 3-methylidene-5-[2-methyl-4-(4-methylidene-5-oxooxolan-3-yl)-3-oxobutyl]oxolan-2-one (CID 14733729) is 3-methylidene-5-[2-methyl-4-(4-methylidene-5-oxooxolan-3-yl)-3-oxobutyl]oxolan-2-one.
What is the SMILES notation for 3-methylidene-5-[2-methyl-4-(4-methylidene-5-oxooxolan-3-yl)-3-oxobutyl]oxolan-2-one?
The canonical SMILES for 3-methylidene-5-[2-methyl-4-(4-methylidene-5-oxooxolan-3-yl)-3-oxobutyl]oxolan-2-one is C=C1CC(CC(C)C(=O)CC2COC(=O)C2=C)OC1=O.
What is the InChIKey of 3-methylidene-5-[2-methyl-4-(4-methylidene-5-oxooxolan-3-yl)-3-oxobutyl]oxolan-2-one?
The InChIKey is WGAYVDVJAJUGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O5/c1-8(4-12-5-9(2)14(17)20-12)13(16)6-11-7-19-15(18)10(11)3/h8,11-12H,2-7H2,1H3.
What are the key properties of 3-methylidene-5-[2-methyl-4-(4-methylidene-5-oxooxolan-3-yl)-3-oxobutyl]oxolan-2-one?
3-methylidene-5-[2-methyl-4-(4-methylidene-5-oxooxolan-3-yl)-3-oxobutyl]oxolan-2-one has a molecular weight of 278.30 g/mol, XLogP of 1.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidene-5-[2-methyl-4-(4-methylidene-5-oxooxolan-3-yl)-3-oxobutyl]oxolan-2-one is sourced from PubChem (CID 14733729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).