2-methylpropyl 3-[2-[3-(2-methylpropoxy)-3-oxopropyl]phenyl]propanoate

C20H30O4 — CID 146794559

IUPAC2-methylpropyl 3-[2-[3-(2-methylpropoxy)-3-oxopropyl]phenyl]propanoate
SMILESCC(C)COC(=O)CCc1ccccc1CCC(=O)OCC(C)C
InChIInChI=1S/C20H30O4/c1-15(2)13-23-19(21)11-9-17-7-5-6-8-18(17)10-12-20(22)24-14-16(3)4/h5-8,15-16H,9-14H2,1-4H3
InChIKeyRWMSEHXTNDBMDA-UHFFFAOYSA-N
MW334.46 g/mol
LogP3.95
Rot. Bonds10

About 2-methylpropyl 3-[2-[3-(2-methylpropoxy)-3-oxopropyl]phenyl]propanoate

2-methylpropyl 3-[2-[3-(2-methylpropoxy)-3-oxopropyl]phenyl]propanoate (PubChem CID 146794559) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is 2-methylpropyl 3-[2-[3-(2-methylpropoxy)-3-oxopropyl]phenyl]propanoate.

Molecular Properties

Compound Name2-methylpropyl 3-[2-[3-(2-methylpropoxy)-3-oxopropyl]phenyl]propanoate
PubChem CID146794559
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name2-methylpropyl 3-[2-[3-(2-methylpropoxy)-3-oxopropyl]phenyl]propanoate
SMILESCC(C)COC(=O)CCc1ccccc1CCC(=O)OCC(C)C
InChIInChI=1S/C20H30O4/c1-15(2)13-23-19(21)11-9-17-7-5-6-8-18(17)10-12-20(22)24-14-16(3)4/h5-8,15-16H,9-14H2,1-4H3
InChIKeyRWMSEHXTNDBMDA-UHFFFAOYSA-N
XLogP3.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-methylpropyl 3-[2-[3-(2-methylpropoxy)-3-oxopropyl]phenyl]propanoate 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-methylpropyl 3-(3-fluoro-2-hydroxyphenyl)propanoate
CID 167520753
1-O-[(2-bromophenyl)methyl] 5-O-(2-methylpropyl) pentanedioate
CID 91708623
1-O-[(2-fluorophenyl)methyl] 5-O-(2-methylpropyl) pentanedioate
CID 91704405
2-methylpropyl 4-hydroxy-4-phenylbutanoate
CID 67925302
2-methylpropyl 3-(1,3-benzodioxol-5-yl)propanoate
CID 156511955
2-methylpropyl 2-[2-(4-chlorobutanoyl)phenyl]acetate
CID 139707380
1-O-(2-methylpropyl) 5-O-(2-propan-2-yloxyphenyl) pentanedioate
CID 91707252
3-[2-(2-methylpropoxy)phenyl]propanoic acid
CID 82161462
1-O-(2-methylpropyl) 10-O-(2-propan-2-ylphenyl) decanedioate
CID 91715646
4-O-(2-methylpropyl) 1-O-[(4-phenoxyphenyl)methyl] butanedioate
CID 91728342
1-O-(2-methylpropyl) 5-O-(2-methylsulfanylphenyl) pentanedioate
CID 91707964
4-[2-(3-methylbutyl)phenyl]butan-2-one
CID 155189066

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3-[2-[3-(2-methylpropoxy)-3-oxopropyl]phenyl]propanoate?
The IUPAC name of 2-methylpropyl 3-[2-[3-(2-methylpropoxy)-3-oxopropyl]phenyl]propanoate (CID 146794559) is 2-methylpropyl 3-[2-[3-(2-methylpropoxy)-3-oxopropyl]phenyl]propanoate.
What is the SMILES notation for 2-methylpropyl 3-[2-[3-(2-methylpropoxy)-3-oxopropyl]phenyl]propanoate?
The canonical SMILES for 2-methylpropyl 3-[2-[3-(2-methylpropoxy)-3-oxopropyl]phenyl]propanoate is CC(C)COC(=O)CCc1ccccc1CCC(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 3-[2-[3-(2-methylpropoxy)-3-oxopropyl]phenyl]propanoate?
The InChIKey is RWMSEHXTNDBMDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4/c1-15(2)13-23-19(21)11-9-17-7-5-6-8-18(17)10-12-20(22)24-14-16(3)4/h5-8,15-16H,9-14H2,1-4H3.
What are the key properties of 2-methylpropyl 3-[2-[3-(2-methylpropoxy)-3-oxopropyl]phenyl]propanoate?
2-methylpropyl 3-[2-[3-(2-methylpropoxy)-3-oxopropyl]phenyl]propanoate has a molecular weight of 334.46 g/mol, XLogP of 3.95, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3-[2-[3-(2-methylpropoxy)-3-oxopropyl]phenyl]propanoate is sourced from PubChem (CID 146794559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).