methyl 2,2-dimethyl-(4,5-13C2)1,3-dioxolane-4-carboxylate

C7H12O4 — CID 169439042

IUPACmethyl 2,2-dimethyl-(4,5-13C2)1,3-dioxolane-4-carboxylate
SMILESCO[13C](=O)[13CH]1[13CH2]OC(C)(C)O1
InChIInChI=1S/C7H12O4/c1-7(2)10-4-5(11-7)6(8)9-3/h5H,4H2,1-3H3/i4+1,5+1,6+1
InChIKeyDOWWCCDWPKGNGX-VMGGCIAMSA-N
MW163.15 g/mol
LogP0.31
Rot. Bonds1

About methyl 2,2-dimethyl-(4,5-13C2)1,3-dioxolane-4-carboxylate

methyl 2,2-dimethyl-(4,5-13C2)1,3-dioxolane-4-carboxylate (PubChem CID 169439042) has the molecular formula C7H12O4 and a molecular weight of 163.15 g/mol. Its IUPAC name is methyl 2,2-dimethyl-(4,5-13C2)1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-(4,5-13C2)1,3-dioxolane-4-carboxylate
PubChem CID169439042
Molecular FormulaC7H12O4
Molecular Weight163.15 g/mol
Exact Mass163.08
IUPAC Namemethyl 2,2-dimethyl-(4,5-13C2)1,3-dioxolane-4-carboxylate
SMILESCO[13C](=O)[13CH]1[13CH2]OC(C)(C)O1
InChIInChI=1S/C7H12O4/c1-7(2)10-4-5(11-7)6(8)9-3/h5H,4H2,1-3H3/i4+1,5+1,6+1
InChIKeyDOWWCCDWPKGNGX-VMGGCIAMSA-N
XLogP0.31
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.15
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-(4,5-13C2)1,3-dioxolane-4-carboxylate?
The IUPAC name of methyl 2,2-dimethyl-(4,5-13C2)1,3-dioxolane-4-carboxylate (CID 169439042) is methyl 2,2-dimethyl-(4,5-13C2)1,3-dioxolane-4-carboxylate.
What is the SMILES notation for methyl 2,2-dimethyl-(4,5-13C2)1,3-dioxolane-4-carboxylate?
The canonical SMILES for methyl 2,2-dimethyl-(4,5-13C2)1,3-dioxolane-4-carboxylate is CO[13C](=O)[13CH]1[13CH2]OC(C)(C)O1.
What is the InChIKey of methyl 2,2-dimethyl-(4,5-13C2)1,3-dioxolane-4-carboxylate?
The InChIKey is DOWWCCDWPKGNGX-VMGGCIAMSA-N. The full InChI is InChI=1S/C7H12O4/c1-7(2)10-4-5(11-7)6(8)9-3/h5H,4H2,1-3H3/i4+1,5+1,6+1.
What are the key properties of methyl 2,2-dimethyl-(4,5-13C2)1,3-dioxolane-4-carboxylate?
methyl 2,2-dimethyl-(4,5-13C2)1,3-dioxolane-4-carboxylate has a molecular weight of 163.15 g/mol, XLogP of 0.31, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-(4,5-13C2)1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 169439042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).