methane;2-methylbutyl acetate

C9H22O2 — CID 160631044

IUPACmethane;2-methylbutyl acetate
SMILESC.C.CCC(C)COC(C)=O
InChIInChI=1S/C7H14O2.2CH4/c1-4-6(2)5-9-7(3)8;;/h6H,4-5H2,1-3H3;2*1H4
InChIKeyRHXUSRZJBZQNOA-UHFFFAOYSA-N
MW162.27 g/mol
LogP2.87
Rot. Bonds3

About methane;2-methylbutyl acetate

methane;2-methylbutyl acetate (PubChem CID 160631044) has the molecular formula C9H22O2 and a molecular weight of 162.27 g/mol. Its IUPAC name is methane;2-methylbutyl acetate.

Molecular Properties

Compound Namemethane;2-methylbutyl acetate
PubChem CID160631044
Molecular FormulaC9H22O2
Molecular Weight162.27 g/mol
Exact Mass162.16
IUPAC Namemethane;2-methylbutyl acetate
SMILESC.C.CCC(C)COC(C)=O
InChIInChI=1S/C7H14O2.2CH4/c1-4-6(2)5-9-7(3)8;;/h6H,4-5H2,1-3H3;2*1H4
InChIKeyRHXUSRZJBZQNOA-UHFFFAOYSA-N
XLogP2.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.27
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-methylbutyl acetate
CID 90958828
(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
[(14R)-14-methylhexadecyl] acetate
CID 102479954
[(8S)-8-methyldecyl] acetate
CID 139653084
2-methylpropyl acetate;hydrate
CID 86585368
[(2R)-2-bromobutyl] acetate
CID 91998808

Frequently Asked Questions

What is the IUPAC name of methane;2-methylbutyl acetate?
The IUPAC name of methane;2-methylbutyl acetate (CID 160631044) is methane;2-methylbutyl acetate.
What is the SMILES notation for methane;2-methylbutyl acetate?
The canonical SMILES for methane;2-methylbutyl acetate is C.C.CCC(C)COC(C)=O.
What is the InChIKey of methane;2-methylbutyl acetate?
The InChIKey is RHXUSRZJBZQNOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2.2CH4/c1-4-6(2)5-9-7(3)8;;/h6H,4-5H2,1-3H3;2*1H4.
What are the key properties of methane;2-methylbutyl acetate?
methane;2-methylbutyl acetate has a molecular weight of 162.27 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methane;2-methylbutyl acetate is sourced from PubChem (CID 160631044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).