butan-2-yl acetate;2-methylpropan-1-ol

C10H22O3 — CID 158287045

IUPACbutan-2-yl acetate;2-methylpropan-1-ol
SMILESCC(C)CO.CCC(C)OC(C)=O
InChIInChI=1S/C6H12O2.C4H10O/c1-4-5(2)8-6(3)7;1-4(2)3-5/h5H,4H2,1-3H3;4-5H,3H2,1-2H3
InChIKeyGKXCCHPMVRANTQ-UHFFFAOYSA-N
MW190.28 g/mol
LogP1.98
Rot. Bonds3

About butan-2-yl acetate;2-methylpropan-1-ol

butan-2-yl acetate;2-methylpropan-1-ol (PubChem CID 158287045) has the molecular formula C10H22O3 and a molecular weight of 190.28 g/mol. Its IUPAC name is butan-2-yl acetate;2-methylpropan-1-ol.

Molecular Properties

Compound Namebutan-2-yl acetate;2-methylpropan-1-ol
PubChem CID158287045
Molecular FormulaC10H22O3
Molecular Weight190.28 g/mol
Exact Mass190.16
IUPAC Namebutan-2-yl acetate;2-methylpropan-1-ol
SMILESCC(C)CO.CCC(C)OC(C)=O
InChIInChI=1S/C6H12O2.C4H10O/c1-4-5(2)8-6(3)7;1-4(2)3-5/h5H,4H2,1-3H3;4-5H,3H2,1-2H3
InChIKeyGKXCCHPMVRANTQ-UHFFFAOYSA-N
XLogP1.98
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.28
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of butan-2-yl acetate;2-methylpropan-1-ol?
The IUPAC name of butan-2-yl acetate;2-methylpropan-1-ol (CID 158287045) is butan-2-yl acetate;2-methylpropan-1-ol.
What is the SMILES notation for butan-2-yl acetate;2-methylpropan-1-ol?
The canonical SMILES for butan-2-yl acetate;2-methylpropan-1-ol is CC(C)CO.CCC(C)OC(C)=O.
What is the InChIKey of butan-2-yl acetate;2-methylpropan-1-ol?
The InChIKey is GKXCCHPMVRANTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2.C4H10O/c1-4-5(2)8-6(3)7;1-4(2)3-5/h5H,4H2,1-3H3;4-5H,3H2,1-2H3.
What are the key properties of butan-2-yl acetate;2-methylpropan-1-ol?
butan-2-yl acetate;2-methylpropan-1-ol has a molecular weight of 190.28 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl acetate;2-methylpropan-1-ol is sourced from PubChem (CID 158287045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).