methyl 2,2-dimethylpropanoate;2-methylpropan-1-ol

C10H22O3 — CID 87522003

IUPACmethyl 2,2-dimethylpropanoate;2-methylpropan-1-ol
SMILESCC(C)CO.COC(=O)C(C)(C)C
InChIInChI=1S/C6H12O2.C4H10O/c1-6(2,3)5(7)8-4;1-4(2)3-5/h1-4H3;4-5H,3H2,1-2H3
InChIKeySMVAZAJPJWRLPN-UHFFFAOYSA-N
MW190.28 g/mol
LogP1.84
Rot. Bonds1

About methyl 2,2-dimethylpropanoate;2-methylpropan-1-ol

methyl 2,2-dimethylpropanoate;2-methylpropan-1-ol (PubChem CID 87522003) has the molecular formula C10H22O3 and a molecular weight of 190.28 g/mol. Its IUPAC name is methyl 2,2-dimethylpropanoate;2-methylpropan-1-ol.

Molecular Properties

Compound Namemethyl 2,2-dimethylpropanoate;2-methylpropan-1-ol
PubChem CID87522003
Molecular FormulaC10H22O3
Molecular Weight190.28 g/mol
Exact Mass190.16
IUPAC Namemethyl 2,2-dimethylpropanoate;2-methylpropan-1-ol
SMILESCC(C)CO.COC(=O)C(C)(C)C
InChIInChI=1S/C6H12O2.C4H10O/c1-6(2,3)5(7)8-4;1-4(2)3-5/h1-4H3;4-5H,3H2,1-2H3
InChIKeySMVAZAJPJWRLPN-UHFFFAOYSA-N
XLogP1.84
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.28
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethylpropanoate;2-methylpropan-1-ol?
The IUPAC name of methyl 2,2-dimethylpropanoate;2-methylpropan-1-ol (CID 87522003) is methyl 2,2-dimethylpropanoate;2-methylpropan-1-ol.
What is the SMILES notation for methyl 2,2-dimethylpropanoate;2-methylpropan-1-ol?
The canonical SMILES for methyl 2,2-dimethylpropanoate;2-methylpropan-1-ol is CC(C)CO.COC(=O)C(C)(C)C.
What is the InChIKey of methyl 2,2-dimethylpropanoate;2-methylpropan-1-ol?
The InChIKey is SMVAZAJPJWRLPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2.C4H10O/c1-6(2,3)5(7)8-4;1-4(2)3-5/h1-4H3;4-5H,3H2,1-2H3.
What are the key properties of methyl 2,2-dimethylpropanoate;2-methylpropan-1-ol?
methyl 2,2-dimethylpropanoate;2-methylpropan-1-ol has a molecular weight of 190.28 g/mol, XLogP of 1.84, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethylpropanoate;2-methylpropan-1-ol is sourced from PubChem (CID 87522003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).