methyl 7-methyl-2-propan-2-yl-1,6-dioxaspiro[2.4]heptane-2-carboxylate

C11H18O4 — CID 82717879

IUPACmethyl 7-methyl-2-propan-2-yl-1,6-dioxaspiro[2.4]heptane-2-carboxylate
SMILESCOC(=O)C1(C(C)C)OC12CCOC2C
InChIInChI=1S/C11H18O4/c1-7(2)11(9(12)13-4)10(15-11)5-6-14-8(10)3/h7-8H,5-6H2,1-4H3
InChIKeyQZUGITKWTOZPTM-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.13
Rot. Bonds2

About methyl 7-methyl-2-propan-2-yl-1,6-dioxaspiro[2.4]heptane-2-carboxylate

methyl 7-methyl-2-propan-2-yl-1,6-dioxaspiro[2.4]heptane-2-carboxylate (PubChem CID 82717879) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is methyl 7-methyl-2-propan-2-yl-1,6-dioxaspiro[2.4]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-methyl-2-propan-2-yl-1,6-dioxaspiro[2.4]heptane-2-carboxylate
PubChem CID82717879
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Namemethyl 7-methyl-2-propan-2-yl-1,6-dioxaspiro[2.4]heptane-2-carboxylate
SMILESCOC(=O)C1(C(C)C)OC12CCOC2C
InChIInChI=1S/C11H18O4/c1-7(2)11(9(12)13-4)10(15-11)5-6-14-8(10)3/h7-8H,5-6H2,1-4H3
InChIKeyQZUGITKWTOZPTM-UHFFFAOYSA-N
XLogP1.13
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 7-methyl-2-propan-2-yl-1,6-dioxaspiro[2.4]heptane-2-carboxylate?
The IUPAC name of methyl 7-methyl-2-propan-2-yl-1,6-dioxaspiro[2.4]heptane-2-carboxylate (CID 82717879) is methyl 7-methyl-2-propan-2-yl-1,6-dioxaspiro[2.4]heptane-2-carboxylate.
What is the SMILES notation for methyl 7-methyl-2-propan-2-yl-1,6-dioxaspiro[2.4]heptane-2-carboxylate?
The canonical SMILES for methyl 7-methyl-2-propan-2-yl-1,6-dioxaspiro[2.4]heptane-2-carboxylate is COC(=O)C1(C(C)C)OC12CCOC2C.
What is the InChIKey of methyl 7-methyl-2-propan-2-yl-1,6-dioxaspiro[2.4]heptane-2-carboxylate?
The InChIKey is QZUGITKWTOZPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-7(2)11(9(12)13-4)10(15-11)5-6-14-8(10)3/h7-8H,5-6H2,1-4H3.
What are the key properties of methyl 7-methyl-2-propan-2-yl-1,6-dioxaspiro[2.4]heptane-2-carboxylate?
methyl 7-methyl-2-propan-2-yl-1,6-dioxaspiro[2.4]heptane-2-carboxylate has a molecular weight of 214.26 g/mol, XLogP of 1.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-methyl-2-propan-2-yl-1,6-dioxaspiro[2.4]heptane-2-carboxylate is sourced from PubChem (CID 82717879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).