2-methyl-4,7,10-trioxadispiro[4.0.46.35]tridec-1-en-3-one

C11H14O4 — CID 101405550

IUPAC2-methyl-4,7,10-trioxadispiro[4.0.46.35]tridec-1-en-3-one
SMILESCC1=CC2(CCCC23OCCO3)OC1=O
InChIInChI=1S/C11H14O4/c1-8-7-10(15-9(8)12)3-2-4-11(10)13-5-6-14-11/h7H,2-6H2,1H3
InChIKeyKIBOAGVDFXNNOL-UHFFFAOYSA-N
MW210.23 g/mol
LogP1.16
Rot. Bonds

About 2-methyl-4,7,10-trioxadispiro[4.0.46.35]tridec-1-en-3-one

2-methyl-4,7,10-trioxadispiro[4.0.46.35]tridec-1-en-3-one (PubChem CID 101405550) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is 2-methyl-4,7,10-trioxadispiro[4.0.46.35]tridec-1-en-3-one.

Molecular Properties

Compound Name2-methyl-4,7,10-trioxadispiro[4.0.46.35]tridec-1-en-3-one
PubChem CID101405550
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Name2-methyl-4,7,10-trioxadispiro[4.0.46.35]tridec-1-en-3-one
SMILESCC1=CC2(CCCC23OCCO3)OC1=O
InChIInChI=1S/C11H14O4/c1-8-7-10(15-9(8)12)3-2-4-11(10)13-5-6-14-11/h7H,2-6H2,1H3
InChIKeyKIBOAGVDFXNNOL-UHFFFAOYSA-N
XLogP1.16
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4,7,10-trioxadispiro[4.0.46.35]tridec-1-en-3-one?
The IUPAC name of 2-methyl-4,7,10-trioxadispiro[4.0.46.35]tridec-1-en-3-one (CID 101405550) is 2-methyl-4,7,10-trioxadispiro[4.0.46.35]tridec-1-en-3-one.
What is the SMILES notation for 2-methyl-4,7,10-trioxadispiro[4.0.46.35]tridec-1-en-3-one?
The canonical SMILES for 2-methyl-4,7,10-trioxadispiro[4.0.46.35]tridec-1-en-3-one is CC1=CC2(CCCC23OCCO3)OC1=O.
What is the InChIKey of 2-methyl-4,7,10-trioxadispiro[4.0.46.35]tridec-1-en-3-one?
The InChIKey is KIBOAGVDFXNNOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4/c1-8-7-10(15-9(8)12)3-2-4-11(10)13-5-6-14-11/h7H,2-6H2,1H3.
What are the key properties of 2-methyl-4,7,10-trioxadispiro[4.0.46.35]tridec-1-en-3-one?
2-methyl-4,7,10-trioxadispiro[4.0.46.35]tridec-1-en-3-one has a molecular weight of 210.23 g/mol, XLogP of 1.16, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4,7,10-trioxadispiro[4.0.46.35]tridec-1-en-3-one is sourced from PubChem (CID 101405550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).