2-(2-hydroxyethyl)hexyl 2,3,4,5-tetradeuteriobenzoate

C15H22O3 — CID 171381491

IUPAC2-(2-hydroxyethyl)hexyl 2,3,4,5-tetradeuteriobenzoate
SMILES[2H]c1cc(C(=O)OCC(CCO)CCCC)c([2H])c([2H])c1[2H]
InChIInChI=1S/C15H22O3/c1-2-3-7-13(10-11-16)12-18-15(17)14-8-5-4-6-9-14/h4-6,8-9,13,16H,2-3,7,10-12H2,1H3/i4D,5D,6D,8D
InChIKeyWYMDJRPXXBZODH-FQXKBDCUSA-N
MW254.36 g/mol
LogP3.03
Rot. Bonds8

About 2-(2-hydroxyethyl)hexyl 2,3,4,5-tetradeuteriobenzoate

2-(2-hydroxyethyl)hexyl 2,3,4,5-tetradeuteriobenzoate (PubChem CID 171381491) has the molecular formula C15H22O3 and a molecular weight of 254.36 g/mol. Its IUPAC name is 2-(2-hydroxyethyl)hexyl 2,3,4,5-tetradeuteriobenzoate.

Molecular Properties

Compound Name2-(2-hydroxyethyl)hexyl 2,3,4,5-tetradeuteriobenzoate
PubChem CID171381491
Molecular FormulaC15H22O3
Molecular Weight254.36 g/mol
Exact Mass254.18
IUPAC Name2-(2-hydroxyethyl)hexyl 2,3,4,5-tetradeuteriobenzoate
SMILES[2H]c1cc(C(=O)OCC(CCO)CCCC)c([2H])c([2H])c1[2H]
InChIInChI=1S/C15H22O3/c1-2-3-7-13(10-11-16)12-18-15(17)14-8-5-4-6-9-14/h4-6,8-9,13,16H,2-3,7,10-12H2,1H3/i4D,5D,6D,8D
InChIKeyWYMDJRPXXBZODH-FQXKBDCUSA-N
XLogP3.03
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.36
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-decyltetradecyl 4-hydroxybenzoate
CID 22356700
2-(benzoyloxymethyl)pentyl benzoate;ethane-1,2-diol
CID 122470402
bis(2-ethylhexyl) benzene-1,4-dicarboxylate;2-methylpropan-1-ol
CID 157421675
[4-hydroxy-2-(2-hydroxyethyl)butyl] 4-methylbenzoate
CID 54379511
2-(benzoyloxymethyl)heptyl benzoate
CID 66728228
2-ethylhexyl 4-fluorobenzoate
CID 579252
2-ethylhexyl 4-(2-hydroxyethylamino)benzoate
CID 61304667
2-propylpentyl 4-methylsulfanylbenzoate
CID 91724983
benzoic acid;2-ethylhexyl benzoate
CID 90214866
3-propylheptan-1-ol
CID 22492543
2-propylhexyl 2-methylpropanoate
CID 129131557
2-ethylhexyl 4-formylbenzoate
CID 138566584

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethyl)hexyl 2,3,4,5-tetradeuteriobenzoate?
The IUPAC name of 2-(2-hydroxyethyl)hexyl 2,3,4,5-tetradeuteriobenzoate (CID 171381491) is 2-(2-hydroxyethyl)hexyl 2,3,4,5-tetradeuteriobenzoate.
What is the SMILES notation for 2-(2-hydroxyethyl)hexyl 2,3,4,5-tetradeuteriobenzoate?
The canonical SMILES for 2-(2-hydroxyethyl)hexyl 2,3,4,5-tetradeuteriobenzoate is [2H]c1cc(C(=O)OCC(CCO)CCCC)c([2H])c([2H])c1[2H].
What is the InChIKey of 2-(2-hydroxyethyl)hexyl 2,3,4,5-tetradeuteriobenzoate?
The InChIKey is WYMDJRPXXBZODH-FQXKBDCUSA-N. The full InChI is InChI=1S/C15H22O3/c1-2-3-7-13(10-11-16)12-18-15(17)14-8-5-4-6-9-14/h4-6,8-9,13,16H,2-3,7,10-12H2,1H3/i4D,5D,6D,8D.
What are the key properties of 2-(2-hydroxyethyl)hexyl 2,3,4,5-tetradeuteriobenzoate?
2-(2-hydroxyethyl)hexyl 2,3,4,5-tetradeuteriobenzoate has a molecular weight of 254.36 g/mol, XLogP of 3.03, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethyl)hexyl 2,3,4,5-tetradeuteriobenzoate is sourced from PubChem (CID 171381491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).