3-methylbutanoate benzoate

C12H14O4-2 — CID 22761912

IUPAC3-methylbutanoate benzoate
SMILESCC(C)CC(=O)[O-].O=C([O-])c1ccccc1
InChIInChI=1S/C7H6O2.C5H10O2/c8-7(9)6-4-2-1-3-5-6;1-4(2)3-5(6)7/h1-5H,(H,8,9);4H,3H2,1-2H3,(H,6,7)/p-2
InChIKeyMJOJZDFZPIJUJH-UHFFFAOYSA-L
MW222.24 g/mol
LogP-0.17
Rot. Bonds3

About 3-methylbutanoate benzoate

3-methylbutanoate benzoate (PubChem CID 22761912) has the molecular formula C12H14O4-2 and a molecular weight of 222.24 g/mol. Its IUPAC name is 3-methylbutanoate benzoate.

Molecular Properties

Compound Name3-methylbutanoate benzoate
PubChem CID22761912
Molecular FormulaC12H14O4-2
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name3-methylbutanoate benzoate
SMILESCC(C)CC(=O)[O-].O=C([O-])c1ccccc1
InChIInChI=1S/C7H6O2.C5H10O2/c8-7(9)6-4-2-1-3-5-6;1-4(2)3-5(6)7/h1-5H,(H,8,9);4H,3H2,1-2H3,(H,6,7)/p-2
InChIKeyMJOJZDFZPIJUJH-UHFFFAOYSA-L
XLogP-0.17
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 5-0.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-methylbutanoate;toluene
CID 19842073
ethane;benzoate
CID 161103305
ethane;benzoate
CID 90830280
fluoromethane benzoate
CID 162095004
barium(2+) benzoate
CID 22608800
copper tribenzoate
CID 158096746
ruthenium(4+) tetrabenzoate
CID 173321421
calcium dibenzoate
CID 90470399
cerium(3+) tribenzoate
CID 6452877
benzoate tetrahydrate
CID 18510013
cobalt(3+) tribenzoate
CID 20537733
aluminum dibenzoate
CID 18679092

Frequently Asked Questions

What is the IUPAC name of 3-methylbutanoate benzoate?
The IUPAC name of 3-methylbutanoate benzoate (CID 22761912) is 3-methylbutanoate benzoate.
What is the SMILES notation for 3-methylbutanoate benzoate?
The canonical SMILES for 3-methylbutanoate benzoate is CC(C)CC(=O)[O-].O=C([O-])c1ccccc1.
What is the InChIKey of 3-methylbutanoate benzoate?
The InChIKey is MJOJZDFZPIJUJH-UHFFFAOYSA-L. The full InChI is InChI=1S/C7H6O2.C5H10O2/c8-7(9)6-4-2-1-3-5-6;1-4(2)3-5(6)7/h1-5H,(H,8,9);4H,3H2,1-2H3,(H,6,7)/p-2.
What are the key properties of 3-methylbutanoate benzoate?
3-methylbutanoate benzoate has a molecular weight of 222.24 g/mol, XLogP of -0.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutanoate benzoate is sourced from PubChem (CID 22761912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).