methyl 5-methyl-2-propan-2-yl-1,3-dioxole-4-carboxylate

C9H14O4 — CID 12744876

IUPACmethyl 5-methyl-2-propan-2-yl-1,3-dioxole-4-carboxylate
SMILESCOC(=O)C1=C(C)OC(C(C)C)O1
InChIInChI=1S/C9H14O4/c1-5(2)9-12-6(3)7(13-9)8(10)11-4/h5,9H,1-4H3
InChIKeyHBOFDOQEHKFZOH-UHFFFAOYSA-N
MW186.21 g/mol
LogP1.42
Rot. Bonds2

About methyl 5-methyl-2-propan-2-yl-1,3-dioxole-4-carboxylate

methyl 5-methyl-2-propan-2-yl-1,3-dioxole-4-carboxylate (PubChem CID 12744876) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is methyl 5-methyl-2-propan-2-yl-1,3-dioxole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-2-propan-2-yl-1,3-dioxole-4-carboxylate
PubChem CID12744876
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Namemethyl 5-methyl-2-propan-2-yl-1,3-dioxole-4-carboxylate
SMILESCOC(=O)C1=C(C)OC(C(C)C)O1
InChIInChI=1S/C9H14O4/c1-5(2)9-12-6(3)7(13-9)8(10)11-4/h5,9H,1-4H3
InChIKeyHBOFDOQEHKFZOH-UHFFFAOYSA-N
XLogP1.42
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-2-propan-2-yl-1,3-dioxole-4-carboxylate?
The IUPAC name of methyl 5-methyl-2-propan-2-yl-1,3-dioxole-4-carboxylate (CID 12744876) is methyl 5-methyl-2-propan-2-yl-1,3-dioxole-4-carboxylate.
What is the SMILES notation for methyl 5-methyl-2-propan-2-yl-1,3-dioxole-4-carboxylate?
The canonical SMILES for methyl 5-methyl-2-propan-2-yl-1,3-dioxole-4-carboxylate is COC(=O)C1=C(C)OC(C(C)C)O1.
What is the InChIKey of methyl 5-methyl-2-propan-2-yl-1,3-dioxole-4-carboxylate?
The InChIKey is HBOFDOQEHKFZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-5(2)9-12-6(3)7(13-9)8(10)11-4/h5,9H,1-4H3.
What are the key properties of methyl 5-methyl-2-propan-2-yl-1,3-dioxole-4-carboxylate?
methyl 5-methyl-2-propan-2-yl-1,3-dioxole-4-carboxylate has a molecular weight of 186.21 g/mol, XLogP of 1.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-2-propan-2-yl-1,3-dioxole-4-carboxylate is sourced from PubChem (CID 12744876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).