methyl benzoate;2-methylpropan-1-ol

C12H18O3 — CID 69407319

IUPACmethyl benzoate;2-methylpropan-1-ol
SMILESCC(C)CO.COC(=O)c1ccccc1
InChIInChI=1S/C8H8O2.C4H10O/c1-10-8(9)7-5-3-2-4-6-7;1-4(2)3-5/h2-6H,1H3;4-5H,3H2,1-2H3
InChIKeyDCBNFKCYAQBRTL-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.11
Rot. Bonds2

About methyl benzoate;2-methylpropan-1-ol

methyl benzoate;2-methylpropan-1-ol (PubChem CID 69407319) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is methyl benzoate;2-methylpropan-1-ol.

Molecular Properties

Compound Namemethyl benzoate;2-methylpropan-1-ol
PubChem CID69407319
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Namemethyl benzoate;2-methylpropan-1-ol
SMILESCC(C)CO.COC(=O)c1ccccc1
InChIInChI=1S/C8H8O2.C4H10O/c1-10-8(9)7-5-3-2-4-6-7;1-4(2)3-5/h2-6H,1H3;4-5H,3H2,1-2H3
InChIKeyDCBNFKCYAQBRTL-UHFFFAOYSA-N
XLogP2.11
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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methyl benzoate;pentane
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methyl benzoate azide
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dimethyl benzene-1,2-dicarboxylate;propane-1,2-diol
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butanamide;methyl benzoate
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(4-methoxycarbonylphenyl)-methyl-diphenylphosphanium
CID 19831324
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
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Frequently Asked Questions

What is the IUPAC name of methyl benzoate;2-methylpropan-1-ol?
The IUPAC name of methyl benzoate;2-methylpropan-1-ol (CID 69407319) is methyl benzoate;2-methylpropan-1-ol.
What is the SMILES notation for methyl benzoate;2-methylpropan-1-ol?
The canonical SMILES for methyl benzoate;2-methylpropan-1-ol is CC(C)CO.COC(=O)c1ccccc1.
What is the InChIKey of methyl benzoate;2-methylpropan-1-ol?
The InChIKey is DCBNFKCYAQBRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2.C4H10O/c1-10-8(9)7-5-3-2-4-6-7;1-4(2)3-5/h2-6H,1H3;4-5H,3H2,1-2H3.
What are the key properties of methyl benzoate;2-methylpropan-1-ol?
methyl benzoate;2-methylpropan-1-ol has a molecular weight of 210.27 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl benzoate;2-methylpropan-1-ol is sourced from PubChem (CID 69407319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).