butyl acetate;3-methylbutan-1-ol

C11H24O3 — CID 160765473

IUPACbutyl acetate;3-methylbutan-1-ol
SMILESCC(C)CCO.CCCCOC(C)=O
InChIInChI=1S/C6H12O2.C5H12O/c1-3-4-5-8-6(2)7;1-5(2)3-4-6/h3-5H2,1-2H3;5-6H,3-4H2,1-2H3
InChIKeyRYPZHJMTUAPQGZ-UHFFFAOYSA-N
MW204.31 g/mol
LogP2.37
Rot. Bonds5

About butyl acetate;3-methylbutan-1-ol

butyl acetate;3-methylbutan-1-ol (PubChem CID 160765473) has the molecular formula C11H24O3 and a molecular weight of 204.31 g/mol. Its IUPAC name is butyl acetate;3-methylbutan-1-ol.

Molecular Properties

Compound Namebutyl acetate;3-methylbutan-1-ol
PubChem CID160765473
Molecular FormulaC11H24O3
Molecular Weight204.31 g/mol
Exact Mass204.17
IUPAC Namebutyl acetate;3-methylbutan-1-ol
SMILESCC(C)CCO.CCCCOC(C)=O
InChIInChI=1S/C6H12O2.C5H12O/c1-3-4-5-8-6(2)7;1-5(2)3-4-6/h3-5H2,1-2H3;5-6H,3-4H2,1-2H3
InChIKeyRYPZHJMTUAPQGZ-UHFFFAOYSA-N
XLogP2.37
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.31
LogP ≤ 52.37
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

butyl acetate;2-methylpropan-1-ol
CID 118093159
butan-1-ol;3-methylbutyl acetate
CID 159919407
butane-1,4-diol;butyl acetate
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heptane;3-methylbutyl acetate
CID 89407384
CID 159701402
CID 159701402
CID 159328585
CID 159328585
CID 87429945
CID 87429945
acetic acid;butyl acetate;ethanol
CID 158061279
acetic acid;butyl acetate
CID 158450873
butan-2-one;butyl acetate;4-methylpentan-2-one
CID 165016573
6-methylheptyl acetate
CID 175958030
butan-1-ol;4-hydroxybutyl acetate
CID 141004053

Frequently Asked Questions

What is the IUPAC name of butyl acetate;3-methylbutan-1-ol?
The IUPAC name of butyl acetate;3-methylbutan-1-ol (CID 160765473) is butyl acetate;3-methylbutan-1-ol.
What is the SMILES notation for butyl acetate;3-methylbutan-1-ol?
The canonical SMILES for butyl acetate;3-methylbutan-1-ol is CC(C)CCO.CCCCOC(C)=O.
What is the InChIKey of butyl acetate;3-methylbutan-1-ol?
The InChIKey is RYPZHJMTUAPQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2.C5H12O/c1-3-4-5-8-6(2)7;1-5(2)3-4-6/h3-5H2,1-2H3;5-6H,3-4H2,1-2H3.
What are the key properties of butyl acetate;3-methylbutan-1-ol?
butyl acetate;3-methylbutan-1-ol has a molecular weight of 204.31 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl acetate;3-methylbutan-1-ol is sourced from PubChem (CID 160765473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).