[2-(2-butanoyloxybenzoyl)phenyl] butanoate

C21H22O5 — CID 139701045

IUPAC[2-(2-butanoyloxybenzoyl)phenyl] butanoate
SMILESCCCC(=O)Oc1ccccc1C(=O)c1ccccc1OC(=O)CCC
InChIInChI=1S/C21H22O5/c1-3-9-19(22)25-17-13-7-5-11-15(17)21(24)16-12-6-8-14-18(16)26-20(23)10-4-2/h5-8,11-14H,3-4,9-10H2,1-2H3
InChIKeyLBGVLCBYRYESQZ-UHFFFAOYSA-N
MW354.40 g/mol
LogP4.33
Rot. Bonds8

About [2-(2-butanoyloxybenzoyl)phenyl] butanoate

[2-(2-butanoyloxybenzoyl)phenyl] butanoate (PubChem CID 139701045) has the molecular formula C21H22O5 and a molecular weight of 354.40 g/mol. Its IUPAC name is [2-(2-butanoyloxybenzoyl)phenyl] butanoate.

Molecular Properties

Compound Name[2-(2-butanoyloxybenzoyl)phenyl] butanoate
PubChem CID139701045
Molecular FormulaC21H22O5
Molecular Weight354.40 g/mol
Exact Mass354.15
IUPAC Name[2-(2-butanoyloxybenzoyl)phenyl] butanoate
SMILESCCCC(=O)Oc1ccccc1C(=O)c1ccccc1OC(=O)CCC
InChIInChI=1S/C21H22O5/c1-3-9-19(22)25-17-13-7-5-11-15(17)21(24)16-12-6-8-14-18(16)26-20(23)10-4-2/h5-8,11-14H,3-4,9-10H2,1-2H3
InChIKeyLBGVLCBYRYESQZ-UHFFFAOYSA-N
XLogP4.33
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-butanoyloxybenzoate
CID 836876
phenyl 2-butanoyloxybenzoate
CID 174960462
[2-[2-[2-(2-nonanoyloxybenzoyl)benzoyl]peroxycarbonylbenzoyl]phenyl] nonanoate
CID 87310604
[2-(2-formylbenzoyl)phenyl] octanoate
CID 123151010
(3-carbamoyl-2-hydroxyphenyl) butanoate
CID 175058600
2-nonanoyloxybenzenecarboperoxoic acid
CID 141006695
(2-butanoyloxy-3-methoxyphenyl) butanoate
CID 140675737
dodecanoyl 2-dodecanoyloxybenzoate
CID 57293132
phenyl butanoate
CID 20354
[2-(3-methylpyridine-2-carbonyl)phenyl] hexanoate
CID 170564670
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
(2-pentanoyloxyphenyl) hexanoate
CID 90024108

Frequently Asked Questions

What is the IUPAC name of [2-(2-butanoyloxybenzoyl)phenyl] butanoate?
The IUPAC name of [2-(2-butanoyloxybenzoyl)phenyl] butanoate (CID 139701045) is [2-(2-butanoyloxybenzoyl)phenyl] butanoate.
What is the SMILES notation for [2-(2-butanoyloxybenzoyl)phenyl] butanoate?
The canonical SMILES for [2-(2-butanoyloxybenzoyl)phenyl] butanoate is CCCC(=O)Oc1ccccc1C(=O)c1ccccc1OC(=O)CCC.
What is the InChIKey of [2-(2-butanoyloxybenzoyl)phenyl] butanoate?
The InChIKey is LBGVLCBYRYESQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O5/c1-3-9-19(22)25-17-13-7-5-11-15(17)21(24)16-12-6-8-14-18(16)26-20(23)10-4-2/h5-8,11-14H,3-4,9-10H2,1-2H3.
What are the key properties of [2-(2-butanoyloxybenzoyl)phenyl] butanoate?
[2-(2-butanoyloxybenzoyl)phenyl] butanoate has a molecular weight of 354.40 g/mol, XLogP of 4.33, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-butanoyloxybenzoyl)phenyl] butanoate is sourced from PubChem (CID 139701045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).