phenyl 2-butanoyloxybenzoate

C17H16O4 — CID 174960462

IUPACphenyl 2-butanoyloxybenzoate
SMILESCCCC(=O)Oc1ccccc1C(=O)Oc1ccccc1
InChIInChI=1S/C17H16O4/c1-2-8-16(18)21-15-12-7-6-11-14(15)17(19)20-13-9-4-3-5-10-13/h3-7,9-12H,2,8H2,1H3
InChIKeyMMNZRVLKXWACGP-UHFFFAOYSA-N
MW284.31 g/mol
LogP3.61
Rot. Bonds5

About phenyl 2-butanoyloxybenzoate

phenyl 2-butanoyloxybenzoate (PubChem CID 174960462) has the molecular formula C17H16O4 and a molecular weight of 284.31 g/mol. Its IUPAC name is phenyl 2-butanoyloxybenzoate.

Molecular Properties

Compound Namephenyl 2-butanoyloxybenzoate
PubChem CID174960462
Molecular FormulaC17H16O4
Molecular Weight284.31 g/mol
Exact Mass284.10
IUPAC Namephenyl 2-butanoyloxybenzoate
SMILESCCCC(=O)Oc1ccccc1C(=O)Oc1ccccc1
InChIInChI=1S/C17H16O4/c1-2-8-16(18)21-15-12-7-6-11-14(15)17(19)20-13-9-4-3-5-10-13/h3-7,9-12H,2,8H2,1H3
InChIKeyMMNZRVLKXWACGP-UHFFFAOYSA-N
XLogP3.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 53.61
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

methyl 2-butanoyloxybenzoate
CID 836876
[2-(2-butanoyloxybenzoyl)phenyl] butanoate
CID 139701045
phenyl butanoate
CID 20354
alumane;phenyl butanoate
CID 174579212
phenyl butanoate;zirconium
CID 175596905
phenyl 2-phenoxybenzoate
CID 2471273
phenyl 2-(1-hydroxypropoxy)benzoate
CID 70565841
phenyl butanoate;phenyl propanoate
CID 139490117
carbonochloridic acid;phenyl butanoate
CID 174739979
(2-benzoylperoxycarbonylphenyl) heptanoate
CID 53245008
2-nonanoyloxybenzenecarboperoxoic acid
CID 141006695
CID 172745992
CID 172745992

Frequently Asked Questions

What is the IUPAC name of phenyl 2-butanoyloxybenzoate?
The IUPAC name of phenyl 2-butanoyloxybenzoate (CID 174960462) is phenyl 2-butanoyloxybenzoate.
What is the SMILES notation for phenyl 2-butanoyloxybenzoate?
The canonical SMILES for phenyl 2-butanoyloxybenzoate is CCCC(=O)Oc1ccccc1C(=O)Oc1ccccc1.
What is the InChIKey of phenyl 2-butanoyloxybenzoate?
The InChIKey is MMNZRVLKXWACGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O4/c1-2-8-16(18)21-15-12-7-6-11-14(15)17(19)20-13-9-4-3-5-10-13/h3-7,9-12H,2,8H2,1H3.
What are the key properties of phenyl 2-butanoyloxybenzoate?
phenyl 2-butanoyloxybenzoate has a molecular weight of 284.31 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-butanoyloxybenzoate is sourced from PubChem (CID 174960462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).