butyl acetate;2-methylpropan-1-ol

C10H22O3 — CID 118093159

IUPACbutyl acetate;2-methylpropan-1-ol
SMILESCC(C)CO.CCCCOC(C)=O
InChIInChI=1S/C6H12O2.C4H10O/c1-3-4-5-8-6(2)7;1-4(2)3-5/h3-5H2,1-2H3;4-5H,3H2,1-2H3
InChIKeyGTYXECGWHJWUSJ-UHFFFAOYSA-N
MW190.28 g/mol
LogP1.98
Rot. Bonds4

About butyl acetate;2-methylpropan-1-ol

butyl acetate;2-methylpropan-1-ol (PubChem CID 118093159) has the molecular formula C10H22O3 and a molecular weight of 190.28 g/mol. Its IUPAC name is butyl acetate;2-methylpropan-1-ol.

Molecular Properties

Compound Namebutyl acetate;2-methylpropan-1-ol
PubChem CID118093159
Molecular FormulaC10H22O3
Molecular Weight190.28 g/mol
Exact Mass190.16
IUPAC Namebutyl acetate;2-methylpropan-1-ol
SMILESCC(C)CO.CCCCOC(C)=O
InChIInChI=1S/C6H12O2.C4H10O/c1-3-4-5-8-6(2)7;1-4(2)3-5/h3-5H2,1-2H3;4-5H,3H2,1-2H3
InChIKeyGTYXECGWHJWUSJ-UHFFFAOYSA-N
XLogP1.98
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of butyl acetate;2-methylpropan-1-ol?
The IUPAC name of butyl acetate;2-methylpropan-1-ol (CID 118093159) is butyl acetate;2-methylpropan-1-ol.
What is the SMILES notation for butyl acetate;2-methylpropan-1-ol?
The canonical SMILES for butyl acetate;2-methylpropan-1-ol is CC(C)CO.CCCCOC(C)=O.
What is the InChIKey of butyl acetate;2-methylpropan-1-ol?
The InChIKey is GTYXECGWHJWUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2.C4H10O/c1-3-4-5-8-6(2)7;1-4(2)3-5/h3-5H2,1-2H3;4-5H,3H2,1-2H3.
What are the key properties of butyl acetate;2-methylpropan-1-ol?
butyl acetate;2-methylpropan-1-ol has a molecular weight of 190.28 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl acetate;2-methylpropan-1-ol is sourced from PubChem (CID 118093159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).