hexan-3-yl 2-(2,4-dimethylphenyl)benzoate

C21H26O2 — CID 118040490

IUPAChexan-3-yl 2-(2,4-dimethylphenyl)benzoate
SMILESCCCC(CC)OC(=O)c1ccccc1-c1ccc(C)cc1C
InChIInChI=1S/C21H26O2/c1-5-9-17(6-2)23-21(22)20-11-8-7-10-19(20)18-13-12-15(3)14-16(18)4/h7-8,10-14,17H,5-6,9H2,1-4H3
InChIKeySXCWJJRLOPECPH-UHFFFAOYSA-N
MW310.44 g/mol
LogP5.71
Rot. Bonds6

About hexan-3-yl 2-(2,4-dimethylphenyl)benzoate

hexan-3-yl 2-(2,4-dimethylphenyl)benzoate (PubChem CID 118040490) has the molecular formula C21H26O2 and a molecular weight of 310.44 g/mol. Its IUPAC name is hexan-3-yl 2-(2,4-dimethylphenyl)benzoate.

Molecular Properties

Compound Namehexan-3-yl 2-(2,4-dimethylphenyl)benzoate
PubChem CID118040490
Molecular FormulaC21H26O2
Molecular Weight310.44 g/mol
Exact Mass310.19
IUPAC Namehexan-3-yl 2-(2,4-dimethylphenyl)benzoate
SMILESCCCC(CC)OC(=O)c1ccccc1-c1ccc(C)cc1C
InChIInChI=1S/C21H26O2/c1-5-9-17(6-2)23-21(22)20-11-8-7-10-19(20)18-13-12-15(3)14-16(18)4/h7-8,10-14,17H,5-6,9H2,1-4H3
InChIKeySXCWJJRLOPECPH-UHFFFAOYSA-N
XLogP5.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.44
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

butan-2-yl 2-(4-methylphenyl)benzoate
CID 139650592
dinonan-3-yl benzene-1,2-dicarboxylate
CID 66874656
pentan-3-yl 2-(2-ethoxyphenyl)benzoate
CID 118040088
bis(6-ethyloctan-3-yl) benzene-1,2-dicarboxylate
CID 6424146
2-O-hexan-3-yl 1-O-octyl benzene-1,2-dicarboxylate
CID 91720255
2-hexan-3-yloxy-3-(2-methylphenyl)prop-1-en-1-one
CID 56980350
tetradecan-4-yl 2-methoxybenzoate
CID 531550
1-(2,4-dimethylphenyl)-2-methoxypentan-1-one
CID 116708065
octan-3-yl 2-aminobenzoate
CID 135329802
ethane;ethyl 2-(2-chloro-4-methylphenyl)benzoate
CID 143972666
2,4-dimethyl-1-(2-propylphenyl)benzene
CID 123254969
(1-ethoxy-1-oxohexan-3-yl) 2-(2-methylpropyl)benzoate
CID 174424916

Frequently Asked Questions

What is the IUPAC name of hexan-3-yl 2-(2,4-dimethylphenyl)benzoate?
The IUPAC name of hexan-3-yl 2-(2,4-dimethylphenyl)benzoate (CID 118040490) is hexan-3-yl 2-(2,4-dimethylphenyl)benzoate.
What is the SMILES notation for hexan-3-yl 2-(2,4-dimethylphenyl)benzoate?
The canonical SMILES for hexan-3-yl 2-(2,4-dimethylphenyl)benzoate is CCCC(CC)OC(=O)c1ccccc1-c1ccc(C)cc1C.
What is the InChIKey of hexan-3-yl 2-(2,4-dimethylphenyl)benzoate?
The InChIKey is SXCWJJRLOPECPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O2/c1-5-9-17(6-2)23-21(22)20-11-8-7-10-19(20)18-13-12-15(3)14-16(18)4/h7-8,10-14,17H,5-6,9H2,1-4H3.
What are the key properties of hexan-3-yl 2-(2,4-dimethylphenyl)benzoate?
hexan-3-yl 2-(2,4-dimethylphenyl)benzoate has a molecular weight of 310.44 g/mol, XLogP of 5.71, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexan-3-yl 2-(2,4-dimethylphenyl)benzoate is sourced from PubChem (CID 118040490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).