phenyl 3-(2-methylbutanoyloxy)benzoate

C18H18O4 — CID 59817149

IUPACphenyl 3-(2-methylbutanoyloxy)benzoate
SMILESCCC(C)C(=O)Oc1cccc(C(=O)Oc2ccccc2)c1
InChIInChI=1S/C18H18O4/c1-3-13(2)17(19)22-16-11-7-8-14(12-16)18(20)21-15-9-5-4-6-10-15/h4-13H,3H2,1-2H3
InChIKeyNDERMXARCSKGEC-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.86
Rot. Bonds5

About phenyl 3-(2-methylbutanoyloxy)benzoate

phenyl 3-(2-methylbutanoyloxy)benzoate (PubChem CID 59817149) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is phenyl 3-(2-methylbutanoyloxy)benzoate.

Molecular Properties

Compound Namephenyl 3-(2-methylbutanoyloxy)benzoate
PubChem CID59817149
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Namephenyl 3-(2-methylbutanoyloxy)benzoate
SMILESCCC(C)C(=O)Oc1cccc(C(=O)Oc2ccccc2)c1
InChIInChI=1S/C18H18O4/c1-3-13(2)17(19)22-16-11-7-8-14(12-16)18(20)21-15-9-5-4-6-10-15/h4-13H,3H2,1-2H3
InChIKeyNDERMXARCSKGEC-UHFFFAOYSA-N
XLogP3.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze phenyl 3-(2-methylbutanoyloxy)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

phenyl 2-methylbutanoate;trimethylalumane
CID 155613755
(4-phenylphenyl) (2S)-2-methylbutanoate
CID 18638110
(3-propoxycarbonylphenyl) 3-propan-2-yloxybenzoate
CID 17169726
(3-butanoylphenyl) benzoate
CID 141249962
[3-(2-phenoxyethoxycarbonyl)phenyl] 3-propoxybenzoate
CID 17161878
[3-(2-phenoxyethoxycarbonyl)phenyl] 3-(2-methylpropoxy)benzoate
CID 17161912
1-O-hexyl 3-O-phenyl benzene-1,3-dicarboxylate
CID 91737088
(3-benzoylphenyl) (2S)-2-aminopropanoate
CID 18635238
(4-hydroxyphenyl) 2-methylbutanoate
CID 14573373
2-methoxyethyl 3-[2-(4-phenylphenoxy)butanoyloxy]benzoate
CID 17170904
3-[3-(3-methylbutoxy)benzoyl]oxybenzoic acid
CID 54855119
2-phenoxyethyl 3-[2-(4-phenylphenoxy)butanoyloxy]benzoate
CID 17161902

Frequently Asked Questions

What is the IUPAC name of phenyl 3-(2-methylbutanoyloxy)benzoate?
The IUPAC name of phenyl 3-(2-methylbutanoyloxy)benzoate (CID 59817149) is phenyl 3-(2-methylbutanoyloxy)benzoate.
What is the SMILES notation for phenyl 3-(2-methylbutanoyloxy)benzoate?
The canonical SMILES for phenyl 3-(2-methylbutanoyloxy)benzoate is CCC(C)C(=O)Oc1cccc(C(=O)Oc2ccccc2)c1.
What is the InChIKey of phenyl 3-(2-methylbutanoyloxy)benzoate?
The InChIKey is NDERMXARCSKGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4/c1-3-13(2)17(19)22-16-11-7-8-14(12-16)18(20)21-15-9-5-4-6-10-15/h4-13H,3H2,1-2H3.
What are the key properties of phenyl 3-(2-methylbutanoyloxy)benzoate?
phenyl 3-(2-methylbutanoyloxy)benzoate has a molecular weight of 298.34 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-(2-methylbutanoyloxy)benzoate is sourced from PubChem (CID 59817149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).