[4-(2-oxoethoxy)-2-propan-2-yloxyphenyl] butanoate

C15H20O5 — CID 91142099

IUPAC[4-(2-oxoethoxy)-2-propan-2-yloxyphenyl] butanoate
SMILESCCCC(=O)Oc1ccc(OCC=O)cc1OC(C)C
InChIInChI=1S/C15H20O5/c1-4-5-15(17)20-13-7-6-12(18-9-8-16)10-14(13)19-11(2)3/h6-8,10-11H,4-5,9H2,1-3H3
InChIKeyVIIBOCVFFVDONN-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.76
Rot. Bonds8

About [4-(2-oxoethoxy)-2-propan-2-yloxyphenyl] butanoate

[4-(2-oxoethoxy)-2-propan-2-yloxyphenyl] butanoate (PubChem CID 91142099) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is [4-(2-oxoethoxy)-2-propan-2-yloxyphenyl] butanoate.

Molecular Properties

Compound Name[4-(2-oxoethoxy)-2-propan-2-yloxyphenyl] butanoate
PubChem CID91142099
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Name[4-(2-oxoethoxy)-2-propan-2-yloxyphenyl] butanoate
SMILESCCCC(=O)Oc1ccc(OCC=O)cc1OC(C)C
InChIInChI=1S/C15H20O5/c1-4-5-15(17)20-13-7-6-12(18-9-8-16)10-14(13)19-11(2)3/h6-8,10-11H,4-5,9H2,1-3H3
InChIKeyVIIBOCVFFVDONN-UHFFFAOYSA-N
XLogP2.76
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-(2-oxoethoxy)-2-propan-2-yloxyphenyl] butanoate 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

(2-butanoyloxy-4-propan-2-yloxyphenyl) butanoate
CID 140675572
[4-ethoxy-2-(2-hydroxyethenoxy)phenyl] butanoate
CID 66917141
(4-butoxy-2-hexanoyloxyphenyl) hexanoate
CID 90031614
(2-butanoyloxy-4-phenoxyphenyl) butanoate
CID 140675552
(2-decanoyloxy-4-nonoxyphenyl) decanoate
CID 140675613
(2-decanoyloxy-4-decoxyphenyl) decanoate
CID 140675721
(2-heptanoyloxy-4-heptoxyphenyl) heptanoate
CID 90024653
[4-heptoxy-2-(5-methylhexanoyloxy)phenyl] 5-methylhexanoate
CID 90032600
2-ethoxy-4-propan-2-yloxybenzaldehyde
CID 141193639
(4-methoxy-3-propan-2-yloxyphenyl) acetate
CID 10656751
(2-propan-2-yloxyphenyl) octanoate
CID 573469
(2,4-dimethoxyphenyl) pentanoate
CID 91361677

Frequently Asked Questions

What is the IUPAC name of [4-(2-oxoethoxy)-2-propan-2-yloxyphenyl] butanoate?
The IUPAC name of [4-(2-oxoethoxy)-2-propan-2-yloxyphenyl] butanoate (CID 91142099) is [4-(2-oxoethoxy)-2-propan-2-yloxyphenyl] butanoate.
What is the SMILES notation for [4-(2-oxoethoxy)-2-propan-2-yloxyphenyl] butanoate?
The canonical SMILES for [4-(2-oxoethoxy)-2-propan-2-yloxyphenyl] butanoate is CCCC(=O)Oc1ccc(OCC=O)cc1OC(C)C.
What is the InChIKey of [4-(2-oxoethoxy)-2-propan-2-yloxyphenyl] butanoate?
The InChIKey is VIIBOCVFFVDONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O5/c1-4-5-15(17)20-13-7-6-12(18-9-8-16)10-14(13)19-11(2)3/h6-8,10-11H,4-5,9H2,1-3H3.
What are the key properties of [4-(2-oxoethoxy)-2-propan-2-yloxyphenyl] butanoate?
[4-(2-oxoethoxy)-2-propan-2-yloxyphenyl] butanoate has a molecular weight of 280.32 g/mol, XLogP of 2.76, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-oxoethoxy)-2-propan-2-yloxyphenyl] butanoate is sourced from PubChem (CID 91142099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).