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

C15H18O5 — CID 163103975

IUPAC3-methylidene-4-[3-[(4-methyl-5-oxooxolan-2-yl)methyl]-2-oxobut-3-enyl]oxolan-2-one
SMILESC=C(CC1CC(C)C(=O)O1)C(=O)CC1COC(=O)C1=C
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/h9,11-12H,1,3-7H2,2H3
InChIKeyFJGPZLIEQBFBHO-UHFFFAOYSA-N
MW278.30 g/mol
LogP1.57
Rot. Bonds5

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

3-methylidene-4-[3-[(4-methyl-5-oxooxolan-2-yl)methyl]-2-oxobut-3-enyl]oxolan-2-one (PubChem CID 163103975) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is 3-methylidene-4-[3-[(4-methyl-5-oxooxolan-2-yl)methyl]-2-oxobut-3-enyl]oxolan-2-one.

Molecular Properties

Compound Name3-methylidene-4-[3-[(4-methyl-5-oxooxolan-2-yl)methyl]-2-oxobut-3-enyl]oxolan-2-one
PubChem CID163103975
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Name3-methylidene-4-[3-[(4-methyl-5-oxooxolan-2-yl)methyl]-2-oxobut-3-enyl]oxolan-2-one
SMILESC=C(CC1CC(C)C(=O)O1)C(=O)CC1COC(=O)C1=C
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/h9,11-12H,1,3-7H2,2H3
InChIKeyFJGPZLIEQBFBHO-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'}

Analyze 3-methylidene-4-[3-[(4-methyl-5-oxooxolan-2-yl)methyl]-2-oxobut-3-enyl]oxolan-2-one with MolForge

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Related Compounds

7-methyl-3-methylidene-1-[(3S)-4-methylidene-5-oxooxolan-3-yl]oct-6-ene-2,5-dione
CID 162790920
ethene;5-(hydroxymethyl)-3-methyloxolan-2-one
CID 142303807
5-(hydroxymethyl)-3-methyloxolan-2-one
CID 13462626
2-[(3S)-4-methylidene-5-oxooxolan-3-yl]acetaldehyde
CID 141354265
(4S)-4-acetyl-3-methylideneoxolan-2-one
CID 69238981
5-(4-hydroxybutyl)-3-methyloxolan-2-one
CID 75152246
(4-methyl-5-oxooxolan-2-yl)methyl formate
CID 162736854
(4-methyl-5-oxooxolan-2-yl)methyl N-phenylcarbamate;phenylcarbamic acid
CID 162736902
methyl 2-[(2-oxo-1,3-dioxolan-4-yl)methyl]prop-2-enoate
CID 54352126
(3R,5R)-3,5-dimethyloxan-2-one
CID 12759371
5-hydroxy-3-methyloxolan-2-one
CID 12794198
[(2S,4S)-4-methyl-5-oxooxolan-2-yl]methyl methanesulfonate
CID 23256085

Frequently Asked Questions

What is the IUPAC name of 3-methylidene-4-[3-[(4-methyl-5-oxooxolan-2-yl)methyl]-2-oxobut-3-enyl]oxolan-2-one?
The IUPAC name of 3-methylidene-4-[3-[(4-methyl-5-oxooxolan-2-yl)methyl]-2-oxobut-3-enyl]oxolan-2-one (CID 163103975) is 3-methylidene-4-[3-[(4-methyl-5-oxooxolan-2-yl)methyl]-2-oxobut-3-enyl]oxolan-2-one.
What is the SMILES notation for 3-methylidene-4-[3-[(4-methyl-5-oxooxolan-2-yl)methyl]-2-oxobut-3-enyl]oxolan-2-one?
The canonical SMILES for 3-methylidene-4-[3-[(4-methyl-5-oxooxolan-2-yl)methyl]-2-oxobut-3-enyl]oxolan-2-one is C=C(CC1CC(C)C(=O)O1)C(=O)CC1COC(=O)C1=C.
What is the InChIKey of 3-methylidene-4-[3-[(4-methyl-5-oxooxolan-2-yl)methyl]-2-oxobut-3-enyl]oxolan-2-one?
The InChIKey is FJGPZLIEQBFBHO-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/h9,11-12H,1,3-7H2,2H3.
What are the key properties of 3-methylidene-4-[3-[(4-methyl-5-oxooxolan-2-yl)methyl]-2-oxobut-3-enyl]oxolan-2-one?
3-methylidene-4-[3-[(4-methyl-5-oxooxolan-2-yl)methyl]-2-oxobut-3-enyl]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-4-[3-[(4-methyl-5-oxooxolan-2-yl)methyl]-2-oxobut-3-enyl]oxolan-2-one is sourced from PubChem (CID 163103975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).