(3-ethoxycarbonyl-4,4-dimethylpentan-2-yl) benzoate

C17H24O4 — CID 69304839

IUPAC(3-ethoxycarbonyl-4,4-dimethylpentan-2-yl) benzoate
SMILESCCOC(=O)C(C(C)OC(=O)c1ccccc1)C(C)(C)C
InChIInChI=1S/C17H24O4/c1-6-20-16(19)14(17(3,4)5)12(2)21-15(18)13-10-8-7-9-11-13/h7-12,14H,6H2,1-5H3
InChIKeyYFDXDZXGWQTDJL-UHFFFAOYSA-N
MW292.37 g/mol
LogP3.46
Rot. Bonds5

About (3-ethoxycarbonyl-4,4-dimethylpentan-2-yl) benzoate

(3-ethoxycarbonyl-4,4-dimethylpentan-2-yl) benzoate (PubChem CID 69304839) has the molecular formula C17H24O4 and a molecular weight of 292.37 g/mol. Its IUPAC name is (3-ethoxycarbonyl-4,4-dimethylpentan-2-yl) benzoate.

Molecular Properties

Compound Name(3-ethoxycarbonyl-4,4-dimethylpentan-2-yl) benzoate
PubChem CID69304839
Molecular FormulaC17H24O4
Molecular Weight292.37 g/mol
Exact Mass292.17
IUPAC Name(3-ethoxycarbonyl-4,4-dimethylpentan-2-yl) benzoate
SMILESCCOC(=O)C(C(C)OC(=O)c1ccccc1)C(C)(C)C
InChIInChI=1S/C17H24O4/c1-6-20-16(19)14(17(3,4)5)12(2)21-15(18)13-10-8-7-9-11-13/h7-12,14H,6H2,1-5H3
InChIKeyYFDXDZXGWQTDJL-UHFFFAOYSA-N
XLogP3.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.37
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-ethoxycarbonyl-5,5-dimethylhexan-3-yl) benzoate
CID 69305022
[(2S)-pentan-2-yl] benzoate
CID 101019298
[3-(1-benzoyloxyethyl)-3-methylhexan-2-yl] benzoate
CID 154100182
[(2S)-3-[(1R)-1-benzoyloxyethyl]heptan-2-yl] benzoate
CID 71254436
(3-benzoyloxy-4-methylpentan-2-yl) benzoate
CID 14043639
CID 158970570
CID 158970570
(4-benzoyloxy-2-methyl-4-propylheptan-3-yl) benzoate
CID 142273531
(5-hydroxy-5-methylhexan-2-yl) benzoate
CID 154709483
[5-methyl-3-(2-methylpropoxycarbonyl)hexan-2-yl] benzoate
CID 69304060
(3-benzoyloxy-2,2-dimethylheptan-4-yl) benzoate
CID 141093597
[2-ethoxy-2-oxo-1-(propylamino)ethyl] benzoate
CID 175115899
[4-methyl-3-(2-methylpropoxycarbonyl)pentan-2-yl] benzoate
CID 69305038

Frequently Asked Questions

What is the IUPAC name of (3-ethoxycarbonyl-4,4-dimethylpentan-2-yl) benzoate?
The IUPAC name of (3-ethoxycarbonyl-4,4-dimethylpentan-2-yl) benzoate (CID 69304839) is (3-ethoxycarbonyl-4,4-dimethylpentan-2-yl) benzoate.
What is the SMILES notation for (3-ethoxycarbonyl-4,4-dimethylpentan-2-yl) benzoate?
The canonical SMILES for (3-ethoxycarbonyl-4,4-dimethylpentan-2-yl) benzoate is CCOC(=O)C(C(C)OC(=O)c1ccccc1)C(C)(C)C.
What is the InChIKey of (3-ethoxycarbonyl-4,4-dimethylpentan-2-yl) benzoate?
The InChIKey is YFDXDZXGWQTDJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4/c1-6-20-16(19)14(17(3,4)5)12(2)21-15(18)13-10-8-7-9-11-13/h7-12,14H,6H2,1-5H3.
What are the key properties of (3-ethoxycarbonyl-4,4-dimethylpentan-2-yl) benzoate?
(3-ethoxycarbonyl-4,4-dimethylpentan-2-yl) benzoate has a molecular weight of 292.37 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethoxycarbonyl-4,4-dimethylpentan-2-yl) benzoate is sourced from PubChem (CID 69304839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).