[4-methyl-3-(2-methylpropoxycarbonyl)pentan-2-yl] benzoate

C18H26O4 — CID 69305038

IUPAC[4-methyl-3-(2-methylpropoxycarbonyl)pentan-2-yl] benzoate
SMILESCC(C)COC(=O)C(C(C)C)C(C)OC(=O)c1ccccc1
InChIInChI=1S/C18H26O4/c1-12(2)11-21-18(20)16(13(3)4)14(5)22-17(19)15-9-7-6-8-10-15/h6-10,12-14,16H,11H2,1-5H3
InChIKeyWTNZYGXBRUDUIQ-UHFFFAOYSA-N
MW306.40 g/mol
LogP3.70
Rot. Bonds7

About [4-methyl-3-(2-methylpropoxycarbonyl)pentan-2-yl] benzoate

[4-methyl-3-(2-methylpropoxycarbonyl)pentan-2-yl] benzoate (PubChem CID 69305038) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is [4-methyl-3-(2-methylpropoxycarbonyl)pentan-2-yl] benzoate.

Molecular Properties

Compound Name[4-methyl-3-(2-methylpropoxycarbonyl)pentan-2-yl] benzoate
PubChem CID69305038
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name[4-methyl-3-(2-methylpropoxycarbonyl)pentan-2-yl] benzoate
SMILESCC(C)COC(=O)C(C(C)C)C(C)OC(=O)c1ccccc1
InChIInChI=1S/C18H26O4/c1-12(2)11-21-18(20)16(13(3)4)14(5)22-17(19)15-9-7-6-8-10-15/h6-10,12-14,16H,11H2,1-5H3
InChIKeyWTNZYGXBRUDUIQ-UHFFFAOYSA-N
XLogP3.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[5-methyl-3-(2-methylpropoxycarbonyl)hexan-2-yl] benzoate
CID 69304060
2-methylpropyl benzoate;2-methylpropyl 2-methylpropanoate
CID 174922501
1-(2-methylpropanoyloxy)propan-2-yl benzoate
CID 142753435
[(2S)-2-benzoyloxypropyl] benzoate
CID 73416127
(3-benzoyloxy-4-methylpentan-2-yl) benzoate
CID 14043639
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
1-phenoxypropan-2-yl benzoate
CID 59854364
2-methylpropyl 2-benzoylbenzoate
CID 142743650
(5-amino-3-benzoyloxy-4-hydroxypentan-2-yl) benzoate
CID 71228216
(6-benzoyloxy-2,8-dimethylnonan-4-yl) benzoate
CID 66727849

Frequently Asked Questions

What is the IUPAC name of [4-methyl-3-(2-methylpropoxycarbonyl)pentan-2-yl] benzoate?
The IUPAC name of [4-methyl-3-(2-methylpropoxycarbonyl)pentan-2-yl] benzoate (CID 69305038) is [4-methyl-3-(2-methylpropoxycarbonyl)pentan-2-yl] benzoate.
What is the SMILES notation for [4-methyl-3-(2-methylpropoxycarbonyl)pentan-2-yl] benzoate?
The canonical SMILES for [4-methyl-3-(2-methylpropoxycarbonyl)pentan-2-yl] benzoate is CC(C)COC(=O)C(C(C)C)C(C)OC(=O)c1ccccc1.
What is the InChIKey of [4-methyl-3-(2-methylpropoxycarbonyl)pentan-2-yl] benzoate?
The InChIKey is WTNZYGXBRUDUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4/c1-12(2)11-21-18(20)16(13(3)4)14(5)22-17(19)15-9-7-6-8-10-15/h6-10,12-14,16H,11H2,1-5H3.
What are the key properties of [4-methyl-3-(2-methylpropoxycarbonyl)pentan-2-yl] benzoate?
[4-methyl-3-(2-methylpropoxycarbonyl)pentan-2-yl] benzoate has a molecular weight of 306.40 g/mol, XLogP of 3.70, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-3-(2-methylpropoxycarbonyl)pentan-2-yl] benzoate is sourced from PubChem (CID 69305038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).