methyl 2-butanoyloxybenzoate

C12H14O4 — CID 836876

IUPACmethyl 2-butanoyloxybenzoate
SMILESCCCC(=O)Oc1ccccc1C(=O)OC
InChIInChI=1S/C12H14O4/c1-3-6-11(13)16-10-8-5-4-7-9(10)12(14)15-2/h4-5,7-8H,3,6H2,1-2H3
InChIKeyTYFUSHVPRYRNFF-UHFFFAOYSA-N
MW222.24 g/mol
LogP2.18
Rot. Bonds4

About methyl 2-butanoyloxybenzoate

methyl 2-butanoyloxybenzoate (PubChem CID 836876) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is methyl 2-butanoyloxybenzoate.

Molecular Properties

Compound Namemethyl 2-butanoyloxybenzoate
PubChem CID836876
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Namemethyl 2-butanoyloxybenzoate
SMILESCCCC(=O)Oc1ccccc1C(=O)OC
InChIInChI=1S/C12H14O4/c1-3-6-11(13)16-10-8-5-4-7-9(10)12(14)15-2/h4-5,7-8H,3,6H2,1-2H3
InChIKeyTYFUSHVPRYRNFF-UHFFFAOYSA-N
XLogP2.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-butanoyloxybenzoyl)phenyl] butanoate
CID 139701045
phenyl 2-butanoyloxybenzoate
CID 174960462
methyl 2-(2-naphthalen-1-ylacetyl)oxybenzoate
CID 8764296
2-nonanoyloxybenzenecarboperoxoic acid
CID 141006695
4-(2-methoxycarbonylphenoxy)-2-methylidene-4-oxobutanoic acid
CID 91321141
dodecanoyl 2-dodecanoyloxybenzoate
CID 57293132
methyl 2-(2-chloropropanoyloxy)benzoate
CID 151617516
methyl 2-(2-butylphenoxy)carbonyloxybenzoate
CID 22994750
methyl 2-(2-hydroxyphenoxy)carbonyloxybenzoate
CID 69027946
methyl 2-(2,2,2-trideuterioacetyl)oxybenzoate
CID 165349199
(2-butanoyloxy-3-methoxyphenyl) butanoate
CID 140675737
ethane;methyl 2-methoxybenzoate
CID 178037044

Frequently Asked Questions

What is the IUPAC name of methyl 2-butanoyloxybenzoate?
The IUPAC name of methyl 2-butanoyloxybenzoate (CID 836876) is methyl 2-butanoyloxybenzoate.
What is the SMILES notation for methyl 2-butanoyloxybenzoate?
The canonical SMILES for methyl 2-butanoyloxybenzoate is CCCC(=O)Oc1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-butanoyloxybenzoate?
The InChIKey is TYFUSHVPRYRNFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-3-6-11(13)16-10-8-5-4-7-9(10)12(14)15-2/h4-5,7-8H,3,6H2,1-2H3.
What are the key properties of methyl 2-butanoyloxybenzoate?
methyl 2-butanoyloxybenzoate has a molecular weight of 222.24 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-butanoyloxybenzoate is sourced from PubChem (CID 836876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).