2-methylbutyl acetate

C21H42O6 — CID 90958828

IUPAC2-methylbutyl acetate
SMILESCCC(C)COC(C)=O.CCC(C)COC(C)=O.CCC(C)COC(C)=O
InChIInChI=1S/3C7H14O2/c3*1-4-6(2)5-9-7(3)8/h3*6H,4-5H2,1-3H3
InChIKeyNILMYKBAHCHSLR-UHFFFAOYSA-N
MW390.56 g/mol
LogP4.79
Rot. Bonds9

About 2-methylbutyl acetate

2-methylbutyl acetate (PubChem CID 90958828) has the molecular formula C21H42O6 and a molecular weight of 390.56 g/mol. Its IUPAC name is 2-methylbutyl acetate.

Molecular Properties

Compound Name2-methylbutyl acetate
PubChem CID90958828
Molecular FormulaC21H42O6
Molecular Weight390.56 g/mol
Exact Mass390.30
IUPAC Name2-methylbutyl acetate
SMILESCCC(C)COC(C)=O.CCC(C)COC(C)=O.CCC(C)COC(C)=O
InChIInChI=1S/3C7H14O2/c3*1-4-6(2)5-9-7(3)8/h3*6H,4-5H2,1-3H3
InChIKeyNILMYKBAHCHSLR-UHFFFAOYSA-N
XLogP4.79
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.56
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

methane;2-methylbutyl acetate
CID 160631044
(5-acetyloxy-2,4-dimethylpentyl) acetate
CID 22951898
[(2R,4R)-5-acetyloxy-2,4-dimethylpentyl] acetate
CID 10680239
2,5-dimethylhexyl acetate
CID 90020662
[(2R)-2-methylbutyl] (Z)-2-methylbut-2-enoate
CID 92973620
2-methyl-1-prop-1-en-2-yloxybutane
CID 123339026
2-methylbutyl 2,2-dimethylpropanoate
CID 20746726
2-methylbutyl 2-aminooxypropanoate
CID 178072336
[(8S)-8-methyldecyl] acetate
CID 139653084
[(14R)-14-methylhexadecyl] acetate
CID 102479954
2-methylpropyl acetate;hydrate
CID 86585368
[(2R)-2-bromobutyl] acetate
CID 91998808

Frequently Asked Questions

What is the IUPAC name of 2-methylbutyl acetate?
The IUPAC name of 2-methylbutyl acetate (CID 90958828) is 2-methylbutyl acetate.
What is the SMILES notation for 2-methylbutyl acetate?
The canonical SMILES for 2-methylbutyl acetate is CCC(C)COC(C)=O.CCC(C)COC(C)=O.CCC(C)COC(C)=O.
What is the InChIKey of 2-methylbutyl acetate?
The InChIKey is NILMYKBAHCHSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/3C7H14O2/c3*1-4-6(2)5-9-7(3)8/h3*6H,4-5H2,1-3H3.
What are the key properties of 2-methylbutyl acetate?
2-methylbutyl acetate has a molecular weight of 390.56 g/mol, XLogP of 4.79, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutyl acetate is sourced from PubChem (CID 90958828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).