2,4-dimethylpentan-3-yl 4-phenylbutanoate

C17H26O2 — CID 146366962

IUPAC2,4-dimethylpentan-3-yl 4-phenylbutanoate
SMILESCC(C)C(OC(=O)CCCc1ccccc1)C(C)C
InChIInChI=1S/C17H26O2/c1-13(2)17(14(3)4)19-16(18)12-8-11-15-9-6-5-7-10-15/h5-7,9-10,13-14,17H,8,11-12H2,1-4H3
InChIKeyMRZYIERBXHAZDI-UHFFFAOYSA-N
MW262.39 g/mol
LogP4.23
Rot. Bonds7

About 2,4-dimethylpentan-3-yl 4-phenylbutanoate

2,4-dimethylpentan-3-yl 4-phenylbutanoate (PubChem CID 146366962) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is 2,4-dimethylpentan-3-yl 4-phenylbutanoate.

Molecular Properties

Compound Name2,4-dimethylpentan-3-yl 4-phenylbutanoate
PubChem CID146366962
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name2,4-dimethylpentan-3-yl 4-phenylbutanoate
SMILESCC(C)C(OC(=O)CCCc1ccccc1)C(C)C
InChIInChI=1S/C17H26O2/c1-13(2)17(14(3)4)19-16(18)12-8-11-15-9-6-5-7-10-15/h5-7,9-10,13-14,17H,8,11-12H2,1-4H3
InChIKeyMRZYIERBXHAZDI-UHFFFAOYSA-N
XLogP4.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2,4-dimethylpentan-3-yl 4-phenylbutanoate 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

4-methylpentan-2-yl 5-phenylpentanoate
CID 91691729
1,2-difluoroethyl 4-phenylbutanoate
CID 141160477
but-3-yn-2-yl 5-phenylpentanoate
CID 91699543
trimethylsilyl 4-phenylbutanoate
CID 523833
benzyl 4-phenylbutanoate
CID 11961623
[(1S)-1-phenylethyl] 3-phenylpropanoate
CID 102211488
[2-amino-3-(4-phenylbutanoyloxy)propyl] 4-phenylbutanoate
CID 71612733
butan-2-yl 3-phenylpropanoate
CID 562005
[1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] 6-phenylhexanoate
CID 171342570
4-O-(2-methylpentan-3-yl) 1-O-(3-phenylpropyl) butanedioate
CID 91710210
[(2R)-4-phenylbutan-2-yl] dodecanoate
CID 101268268
5-phenylpentan-2-one
CID 16701

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethylpentan-3-yl 4-phenylbutanoate?
The IUPAC name of 2,4-dimethylpentan-3-yl 4-phenylbutanoate (CID 146366962) is 2,4-dimethylpentan-3-yl 4-phenylbutanoate.
What is the SMILES notation for 2,4-dimethylpentan-3-yl 4-phenylbutanoate?
The canonical SMILES for 2,4-dimethylpentan-3-yl 4-phenylbutanoate is CC(C)C(OC(=O)CCCc1ccccc1)C(C)C.
What is the InChIKey of 2,4-dimethylpentan-3-yl 4-phenylbutanoate?
The InChIKey is MRZYIERBXHAZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2/c1-13(2)17(14(3)4)19-16(18)12-8-11-15-9-6-5-7-10-15/h5-7,9-10,13-14,17H,8,11-12H2,1-4H3.
What are the key properties of 2,4-dimethylpentan-3-yl 4-phenylbutanoate?
2,4-dimethylpentan-3-yl 4-phenylbutanoate has a molecular weight of 262.39 g/mol, XLogP of 4.23, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethylpentan-3-yl 4-phenylbutanoate is sourced from PubChem (CID 146366962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).