(1-ethoxy-1-oxohexan-3-yl) 2-(2-methylpropyl)benzoate

C19H28O4 — CID 174424916

IUPAC(1-ethoxy-1-oxohexan-3-yl) 2-(2-methylpropyl)benzoate
SMILESCCCC(CC(=O)OCC)OC(=O)c1ccccc1CC(C)C
InChIInChI=1S/C19H28O4/c1-5-9-16(13-18(20)22-6-2)23-19(21)17-11-8-7-10-15(17)12-14(3)4/h7-8,10-11,14,16H,5-6,9,12-13H2,1-4H3
InChIKeyZCMWRFQSJWOXOT-UHFFFAOYSA-N
MW320.43 g/mol
LogP4.16
Rot. Bonds9

About (1-ethoxy-1-oxohexan-3-yl) 2-(2-methylpropyl)benzoate

(1-ethoxy-1-oxohexan-3-yl) 2-(2-methylpropyl)benzoate (PubChem CID 174424916) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is (1-ethoxy-1-oxohexan-3-yl) 2-(2-methylpropyl)benzoate.

Molecular Properties

Compound Name(1-ethoxy-1-oxohexan-3-yl) 2-(2-methylpropyl)benzoate
PubChem CID174424916
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name(1-ethoxy-1-oxohexan-3-yl) 2-(2-methylpropyl)benzoate
SMILESCCCC(CC(=O)OCC)OC(=O)c1ccccc1CC(C)C
InChIInChI=1S/C19H28O4/c1-5-9-16(13-18(20)22-6-2)23-19(21)17-11-8-7-10-15(17)12-14(3)4/h7-8,10-11,14,16H,5-6,9,12-13H2,1-4H3
InChIKeyZCMWRFQSJWOXOT-UHFFFAOYSA-N
XLogP4.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[2-(2-methylpropyl)phenyl]acetate
CID 105476130
2-(2-methylpropyl)benzenecarboperoxoic acid
CID 87614566
1-O-(4-methylpentyl) 2-O-octan-4-yl benzene-1,2-dicarboxylate
CID 6423648
bis[[2-(2-methylpropyl)phenyl]methyl] benzene-1,2-dicarboxylate
CID 66626911
1,3-diethoxypropan-2-yl 2-ethylbenzoate
CID 141430139
2-O-hexan-3-yl 1-O-octyl benzene-1,2-dicarboxylate
CID 91720255
ditetratriacontan-9-yl benzene-1,2-dicarboxylate
CID 174790741
ditricosan-12-yl benzene-1,2-dicarboxylate
CID 66936794
dinonahectan-9-yl benzene-1,2-dicarboxylate
CID 139762193
2-O-pentan-2-yl 1-O-propyl benzene-1,2-dicarboxylate
CID 6424024
tetradecan-4-yl 2-chlorobenzoate
CID 531605
1-O-methyl 2-O-pentan-2-yl benzene-1,2-dicarboxylate
CID 6424485

Frequently Asked Questions

What is the IUPAC name of (1-ethoxy-1-oxohexan-3-yl) 2-(2-methylpropyl)benzoate?
The IUPAC name of (1-ethoxy-1-oxohexan-3-yl) 2-(2-methylpropyl)benzoate (CID 174424916) is (1-ethoxy-1-oxohexan-3-yl) 2-(2-methylpropyl)benzoate.
What is the SMILES notation for (1-ethoxy-1-oxohexan-3-yl) 2-(2-methylpropyl)benzoate?
The canonical SMILES for (1-ethoxy-1-oxohexan-3-yl) 2-(2-methylpropyl)benzoate is CCCC(CC(=O)OCC)OC(=O)c1ccccc1CC(C)C.
What is the InChIKey of (1-ethoxy-1-oxohexan-3-yl) 2-(2-methylpropyl)benzoate?
The InChIKey is ZCMWRFQSJWOXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O4/c1-5-9-16(13-18(20)22-6-2)23-19(21)17-11-8-7-10-15(17)12-14(3)4/h7-8,10-11,14,16H,5-6,9,12-13H2,1-4H3.
What are the key properties of (1-ethoxy-1-oxohexan-3-yl) 2-(2-methylpropyl)benzoate?
(1-ethoxy-1-oxohexan-3-yl) 2-(2-methylpropyl)benzoate has a molecular weight of 320.43 g/mol, XLogP of 4.16, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethoxy-1-oxohexan-3-yl) 2-(2-methylpropyl)benzoate is sourced from PubChem (CID 174424916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).