3-methylidene-5-[4-[1-(4-methylidene-5-oxooxolan-2-yl)pentoxy]phenyl]oxolan-2-one

C21H24O5 — CID 88989982

IUPAC3-methylidene-5-[4-[1-(4-methylidene-5-oxooxolan-2-yl)pentoxy]phenyl]oxolan-2-one
SMILESC=C1CC(c2ccc(OC(CCCC)C3CC(=C)C(=O)O3)cc2)OC1=O
InChIInChI=1S/C21H24O5/c1-4-5-6-17(19-12-14(3)21(23)26-19)24-16-9-7-15(8-10-16)18-11-13(2)20(22)25-18/h7-10,17-19H,2-6,11-12H2,1H3
InChIKeyGPKAAWRIBWNAKP-UHFFFAOYSA-N
MW356.42 g/mol
LogP4.04
Rot. Bonds7

About 3-methylidene-5-[4-[1-(4-methylidene-5-oxooxolan-2-yl)pentoxy]phenyl]oxolan-2-one

3-methylidene-5-[4-[1-(4-methylidene-5-oxooxolan-2-yl)pentoxy]phenyl]oxolan-2-one (PubChem CID 88989982) has the molecular formula C21H24O5 and a molecular weight of 356.42 g/mol. Its IUPAC name is 3-methylidene-5-[4-[1-(4-methylidene-5-oxooxolan-2-yl)pentoxy]phenyl]oxolan-2-one.

Molecular Properties

Compound Name3-methylidene-5-[4-[1-(4-methylidene-5-oxooxolan-2-yl)pentoxy]phenyl]oxolan-2-one
PubChem CID88989982
Molecular FormulaC21H24O5
Molecular Weight356.42 g/mol
Exact Mass356.16
IUPAC Name3-methylidene-5-[4-[1-(4-methylidene-5-oxooxolan-2-yl)pentoxy]phenyl]oxolan-2-one
SMILESC=C1CC(c2ccc(OC(CCCC)C3CC(=C)C(=O)O3)cc2)OC1=O
InChIInChI=1S/C21H24O5/c1-4-5-6-17(19-12-14(3)21(23)26-19)24-16-9-7-15(8-10-16)18-11-13(2)20(22)25-18/h7-10,17-19H,2-6,11-12H2,1H3
InChIKeyGPKAAWRIBWNAKP-UHFFFAOYSA-N
XLogP4.04
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 54.04
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-[4-[1-(4-methylidene-5-oxooxolan-2-yl)pentoxy]phenyl]oxolan-2-one?
The IUPAC name of 3-methylidene-5-[4-[1-(4-methylidene-5-oxooxolan-2-yl)pentoxy]phenyl]oxolan-2-one (CID 88989982) is 3-methylidene-5-[4-[1-(4-methylidene-5-oxooxolan-2-yl)pentoxy]phenyl]oxolan-2-one.
What is the SMILES notation for 3-methylidene-5-[4-[1-(4-methylidene-5-oxooxolan-2-yl)pentoxy]phenyl]oxolan-2-one?
The canonical SMILES for 3-methylidene-5-[4-[1-(4-methylidene-5-oxooxolan-2-yl)pentoxy]phenyl]oxolan-2-one is C=C1CC(c2ccc(OC(CCCC)C3CC(=C)C(=O)O3)cc2)OC1=O.
What is the InChIKey of 3-methylidene-5-[4-[1-(4-methylidene-5-oxooxolan-2-yl)pentoxy]phenyl]oxolan-2-one?
The InChIKey is GPKAAWRIBWNAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O5/c1-4-5-6-17(19-12-14(3)21(23)26-19)24-16-9-7-15(8-10-16)18-11-13(2)20(22)25-18/h7-10,17-19H,2-6,11-12H2,1H3.
What are the key properties of 3-methylidene-5-[4-[1-(4-methylidene-5-oxooxolan-2-yl)pentoxy]phenyl]oxolan-2-one?
3-methylidene-5-[4-[1-(4-methylidene-5-oxooxolan-2-yl)pentoxy]phenyl]oxolan-2-one has a molecular weight of 356.42 g/mol, XLogP of 4.04, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidene-5-[4-[1-(4-methylidene-5-oxooxolan-2-yl)pentoxy]phenyl]oxolan-2-one is sourced from PubChem (CID 88989982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).