(2-butanoyloxy-4-phenoxyphenyl) butanoate

C20H22O5 — CID 140675552

IUPAC(2-butanoyloxy-4-phenoxyphenyl) butanoate
SMILESCCCC(=O)Oc1ccc(Oc2ccccc2)cc1OC(=O)CCC
InChIInChI=1S/C20H22O5/c1-3-8-19(21)24-17-13-12-16(23-15-10-6-5-7-11-15)14-18(17)25-20(22)9-4-2/h5-7,10-14H,3-4,8-9H2,1-2H3
InChIKeyBDHLRMVCUNAQLL-UHFFFAOYSA-N
MW342.39 g/mol
LogP4.89
Rot. Bonds8

About (2-butanoyloxy-4-phenoxyphenyl) butanoate

(2-butanoyloxy-4-phenoxyphenyl) butanoate (PubChem CID 140675552) has the molecular formula C20H22O5 and a molecular weight of 342.39 g/mol. Its IUPAC name is (2-butanoyloxy-4-phenoxyphenyl) butanoate.

Molecular Properties

Compound Name(2-butanoyloxy-4-phenoxyphenyl) butanoate
PubChem CID140675552
Molecular FormulaC20H22O5
Molecular Weight342.39 g/mol
Exact Mass342.15
IUPAC Name(2-butanoyloxy-4-phenoxyphenyl) butanoate
SMILESCCCC(=O)Oc1ccc(Oc2ccccc2)cc1OC(=O)CCC
InChIInChI=1S/C20H22O5/c1-3-8-19(21)24-17-13-12-16(23-15-10-6-5-7-11-15)14-18(17)25-20(22)9-4-2/h5-7,10-14H,3-4,8-9H2,1-2H3
InChIKeyBDHLRMVCUNAQLL-UHFFFAOYSA-N
XLogP4.89
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 54.89
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

(2-butanoyloxy-4-propan-2-yloxyphenyl) butanoate
CID 140675572
phenyl butanoate
CID 20354
alumane;phenyl butanoate
CID 174579212
phenyl butanoate;zirconium
CID 175596905
carbonochloridic acid;phenyl butanoate
CID 174739979
phenyl butanoate;phenyl propanoate
CID 139490117
[1-(2-butanoyloxynaphthalen-1-yl)naphthalen-2-yl] butanoate
CID 11004443
(4-butoxy-2-hexanoyloxyphenyl) hexanoate
CID 90031614
phenyl 2-butanoyloxybenzoate
CID 174960462
methyl 3-(5-phenoxy-2-propoxyphenyl)propanoate
CID 82552125
(4-methoxy-2-nonanoyloxyphenyl) nonanoate
CID 140675759
CID 172745992
CID 172745992

Frequently Asked Questions

What is the IUPAC name of (2-butanoyloxy-4-phenoxyphenyl) butanoate?
The IUPAC name of (2-butanoyloxy-4-phenoxyphenyl) butanoate (CID 140675552) is (2-butanoyloxy-4-phenoxyphenyl) butanoate.
What is the SMILES notation for (2-butanoyloxy-4-phenoxyphenyl) butanoate?
The canonical SMILES for (2-butanoyloxy-4-phenoxyphenyl) butanoate is CCCC(=O)Oc1ccc(Oc2ccccc2)cc1OC(=O)CCC.
What is the InChIKey of (2-butanoyloxy-4-phenoxyphenyl) butanoate?
The InChIKey is BDHLRMVCUNAQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O5/c1-3-8-19(21)24-17-13-12-16(23-15-10-6-5-7-11-15)14-18(17)25-20(22)9-4-2/h5-7,10-14H,3-4,8-9H2,1-2H3.
What are the key properties of (2-butanoyloxy-4-phenoxyphenyl) butanoate?
(2-butanoyloxy-4-phenoxyphenyl) butanoate has a molecular weight of 342.39 g/mol, XLogP of 4.89, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butanoyloxy-4-phenoxyphenyl) butanoate is sourced from PubChem (CID 140675552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).