[5-methyl-3-(2-methylpropoxycarbonyl)hexan-2-yl] benzoate

C19H28O4 — CID 69304060

IUPAC[5-methyl-3-(2-methylpropoxycarbonyl)hexan-2-yl] benzoate
SMILESCC(C)COC(=O)C(CC(C)C)C(C)OC(=O)c1ccccc1
InChIInChI=1S/C19H28O4/c1-13(2)11-17(19(21)22-12-14(3)4)15(5)23-18(20)16-9-7-6-8-10-16/h6-10,13-15,17H,11-12H2,1-5H3
InChIKeyIYHQQMANMUMWPR-UHFFFAOYSA-N
MW320.43 g/mol
LogP4.09
Rot. Bonds8

About [5-methyl-3-(2-methylpropoxycarbonyl)hexan-2-yl] benzoate

[5-methyl-3-(2-methylpropoxycarbonyl)hexan-2-yl] benzoate (PubChem CID 69304060) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is [5-methyl-3-(2-methylpropoxycarbonyl)hexan-2-yl] benzoate.

Molecular Properties

Compound Name[5-methyl-3-(2-methylpropoxycarbonyl)hexan-2-yl] benzoate
PubChem CID69304060
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name[5-methyl-3-(2-methylpropoxycarbonyl)hexan-2-yl] benzoate
SMILESCC(C)COC(=O)C(CC(C)C)C(C)OC(=O)c1ccccc1
InChIInChI=1S/C19H28O4/c1-13(2)11-17(19(21)22-12-14(3)4)15(5)23-18(20)16-9-7-6-8-10-16/h6-10,13-15,17H,11-12H2,1-5H3
InChIKeyIYHQQMANMUMWPR-UHFFFAOYSA-N
XLogP4.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [5-methyl-3-(2-methylpropoxycarbonyl)hexan-2-yl] 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

[4-methyl-3-(2-methylpropoxycarbonyl)pentan-2-yl] benzoate
CID 69305038
2-methylpropyl benzoate;2-methylpropyl 2-methylpropanoate
CID 174922501
1-(2-methylpropanoyloxy)propan-2-yl benzoate
CID 142753435
[(2S)-2-benzoyloxypropyl] benzoate
CID 73416127
(6-benzoyloxy-2,8-dimethylnonan-4-yl) benzoate
CID 66727849
[(1R)-3-methyl-1-phenylbutyl] benzoate
CID 15503412
3-propan-2-yloxycarbonylhex-5-en-2-yl benzoate
CID 69305019
(2-ethyl-4-methylpentyl) benzoate
CID 70180902
2-[2-[2-(2-benzoyloxypropoxy)propoxy]propoxy]propyl benzoate
CID 22461914
(3-ethoxycarbonyl-4,4-dimethylpentan-2-yl) benzoate
CID 69304839
1,1-dimethoxypropan-2-yl benzoate
CID 163440467
(3-benzoyloxy-4-methylpentan-2-yl) benzoate
CID 14043639

Frequently Asked Questions

What is the IUPAC name of [5-methyl-3-(2-methylpropoxycarbonyl)hexan-2-yl] benzoate?
The IUPAC name of [5-methyl-3-(2-methylpropoxycarbonyl)hexan-2-yl] benzoate (CID 69304060) is [5-methyl-3-(2-methylpropoxycarbonyl)hexan-2-yl] benzoate.
What is the SMILES notation for [5-methyl-3-(2-methylpropoxycarbonyl)hexan-2-yl] benzoate?
The canonical SMILES for [5-methyl-3-(2-methylpropoxycarbonyl)hexan-2-yl] benzoate is CC(C)COC(=O)C(CC(C)C)C(C)OC(=O)c1ccccc1.
What is the InChIKey of [5-methyl-3-(2-methylpropoxycarbonyl)hexan-2-yl] benzoate?
The InChIKey is IYHQQMANMUMWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O4/c1-13(2)11-17(19(21)22-12-14(3)4)15(5)23-18(20)16-9-7-6-8-10-16/h6-10,13-15,17H,11-12H2,1-5H3.
What are the key properties of [5-methyl-3-(2-methylpropoxycarbonyl)hexan-2-yl] benzoate?
[5-methyl-3-(2-methylpropoxycarbonyl)hexan-2-yl] benzoate has a molecular weight of 320.43 g/mol, XLogP of 4.09, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-3-(2-methylpropoxycarbonyl)hexan-2-yl] benzoate is sourced from PubChem (CID 69304060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).