4,4-dimethylpentanoic acid;ethyl benzoate

C16H24O4 — CID 70443031

IUPAC4,4-dimethylpentanoic acid;ethyl benzoate
SMILESCC(C)(C)CCC(=O)O.CCOC(=O)c1ccccc1
InChIInChI=1S/C9H10O2.C7H14O2/c1-2-11-9(10)8-6-4-3-5-7-8;1-7(2,3)5-4-6(8)9/h3-7H,2H2,1H3;4-5H2,1-3H3,(H,8,9)
InChIKeyJPGOJWVHHDGOJZ-UHFFFAOYSA-N
MW280.36 g/mol
LogP3.76
Rot. Bonds4

About 4,4-dimethylpentanoic acid;ethyl benzoate

4,4-dimethylpentanoic acid;ethyl benzoate (PubChem CID 70443031) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is 4,4-dimethylpentanoic acid;ethyl benzoate.

Molecular Properties

Compound Name4,4-dimethylpentanoic acid;ethyl benzoate
PubChem CID70443031
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name4,4-dimethylpentanoic acid;ethyl benzoate
SMILESCC(C)(C)CCC(=O)O.CCOC(=O)c1ccccc1
InChIInChI=1S/C9H10O2.C7H14O2/c1-2-11-9(10)8-6-4-3-5-7-8;1-7(2,3)5-4-6(8)9/h3-7H,2H2,1H3;4-5H2,1-3H3,(H,8,9)
InChIKeyJPGOJWVHHDGOJZ-UHFFFAOYSA-N
XLogP3.76
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4,4-dimethylpentanoic acid;ethyl benzoate 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

CID 158970570
CID 158970570
chloroethane;ethyl benzoate
CID 91175503
ethyl benzoate;toluene
CID 23150750
1,1,1,2,2,3,3,4,4,4-decafluorobutane;ethyl benzoate
CID 175158553
4,4-dimethylpentyl benzoate
CID 138733970
ethyl benzoate;sulfuryl dichloride
CID 159512060
ethyl benzoate;phthalic acid
CID 159584831
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl benzoate
CID 67172925
ethyl 4-[4-(4-benzoylphenyl)phenyl]benzoate
CID 59266192
3-benzoyloxypropanoic acid
CID 21263483
ethyl 4-(4,4-dimethylpentyl)benzoate
CID 59479842

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethylpentanoic acid;ethyl benzoate?
The IUPAC name of 4,4-dimethylpentanoic acid;ethyl benzoate (CID 70443031) is 4,4-dimethylpentanoic acid;ethyl benzoate.
What is the SMILES notation for 4,4-dimethylpentanoic acid;ethyl benzoate?
The canonical SMILES for 4,4-dimethylpentanoic acid;ethyl benzoate is CC(C)(C)CCC(=O)O.CCOC(=O)c1ccccc1.
What is the InChIKey of 4,4-dimethylpentanoic acid;ethyl benzoate?
The InChIKey is JPGOJWVHHDGOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2.C7H14O2/c1-2-11-9(10)8-6-4-3-5-7-8;1-7(2,3)5-4-6(8)9/h3-7H,2H2,1H3;4-5H2,1-3H3,(H,8,9).
What are the key properties of 4,4-dimethylpentanoic acid;ethyl benzoate?
4,4-dimethylpentanoic acid;ethyl benzoate has a molecular weight of 280.36 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethylpentanoic acid;ethyl benzoate is sourced from PubChem (CID 70443031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).