methyl 2-methylbutanoate;3-oxatricyclo[3.2.1.02,4]octane

C13H22O3 — CID 90693172

IUPACmethyl 2-methylbutanoate;3-oxatricyclo[3.2.1.02,4]octane
SMILESC1CC2CC1C1OC21.CCC(C)C(=O)OC
InChIInChI=1S/C7H10O.C6H12O2/c1-2-5-3-4(1)6-7(5)8-6;1-4-5(2)6(7)8-3/h4-7H,1-3H2;5H,4H2,1-3H3
InChIKeyZRTGSQSUIQZSGA-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.39
Rot. Bonds2

About methyl 2-methylbutanoate;3-oxatricyclo[3.2.1.02,4]octane

methyl 2-methylbutanoate;3-oxatricyclo[3.2.1.02,4]octane (PubChem CID 90693172) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is methyl 2-methylbutanoate;3-oxatricyclo[3.2.1.02,4]octane.

Molecular Properties

Compound Namemethyl 2-methylbutanoate;3-oxatricyclo[3.2.1.02,4]octane
PubChem CID90693172
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Namemethyl 2-methylbutanoate;3-oxatricyclo[3.2.1.02,4]octane
SMILESC1CC2CC1C1OC21.CCC(C)C(=O)OC
InChIInChI=1S/C7H10O.C6H12O2/c1-2-5-3-4(1)6-7(5)8-6;1-4-5(2)6(7)8-3/h4-7H,1-3H2;5H,4H2,1-3H3
InChIKeyZRTGSQSUIQZSGA-UHFFFAOYSA-N
XLogP2.39
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

ethane;methyl (2R)-2-methylbutanoate
CID 143689114
methyl 2-methylbutanoate;methyl 2-methylpropanoate
CID 175395072
2-(2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;methyl 2-methylbutanoate
CID 90911284
methyl 2-methylbutanoate;1,1,1-trifluoroethane
CID 91439197
(1R,2R,4R,5R)-3-oxatricyclo[3.2.1.02,4]octane
CID 98043746
(6-methoxyoxan-2-yl) 2-methylbutanoate
CID 18336315
methyl 2-[(3-cyclopropylcyclohexyl)amino]-3-methylpentanoate
CID 64593904
methyl acetate;1-O-methyl 5-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 4-ethyl-2-methylpentanedioate;4-oxatetracyclo[6.2.1.02,7.03,5]undecane
CID 160990114
(3-methoxycyclohexyl) 2-methylbutanoate
CID 78842013
methyl 2-[[(1S)-1-cycloheptylethyl]amino]butanoate
CID 115353551
methyl 2-methyl-3-(oxan-4-yl)propanoate
CID 67765970
methyl (2R)-2-[(3-aminobicyclo[2.2.1]heptane-2-carbonyl)amino]propanoate
CID 119781274

Frequently Asked Questions

What is the IUPAC name of methyl 2-methylbutanoate;3-oxatricyclo[3.2.1.02,4]octane?
The IUPAC name of methyl 2-methylbutanoate;3-oxatricyclo[3.2.1.02,4]octane (CID 90693172) is methyl 2-methylbutanoate;3-oxatricyclo[3.2.1.02,4]octane.
What is the SMILES notation for methyl 2-methylbutanoate;3-oxatricyclo[3.2.1.02,4]octane?
The canonical SMILES for methyl 2-methylbutanoate;3-oxatricyclo[3.2.1.02,4]octane is C1CC2CC1C1OC21.CCC(C)C(=O)OC.
What is the InChIKey of methyl 2-methylbutanoate;3-oxatricyclo[3.2.1.02,4]octane?
The InChIKey is ZRTGSQSUIQZSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O.C6H12O2/c1-2-5-3-4(1)6-7(5)8-6;1-4-5(2)6(7)8-3/h4-7H,1-3H2;5H,4H2,1-3H3.
What are the key properties of methyl 2-methylbutanoate;3-oxatricyclo[3.2.1.02,4]octane?
methyl 2-methylbutanoate;3-oxatricyclo[3.2.1.02,4]octane has a molecular weight of 226.32 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methylbutanoate;3-oxatricyclo[3.2.1.02,4]octane is sourced from PubChem (CID 90693172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).