2,3,4,5-tetradeuterio-6-(3-methylpentan-2-yloxycarbonyl)benzoic acid

C14H18O4 — CID 169444323

IUPAC2,3,4,5-tetradeuterio-6-(3-methylpentan-2-yloxycarbonyl)benzoic acid
SMILES[2H]c1c([2H])c([2H])c(C(=O)OC(C)C(C)CC)c(C(=O)O)c1[2H]
InChIInChI=1S/C14H18O4/c1-4-9(2)10(3)18-14(17)12-8-6-5-7-11(12)13(15)16/h5-10H,4H2,1-3H3,(H,15,16)/i5D,6D,7D,8D
InChIKeyKUGCEWICPJYZGH-KDWZCNHSSA-N
MW254.32 g/mol
LogP2.98
Rot. Bonds5

About 2,3,4,5-tetradeuterio-6-(3-methylpentan-2-yloxycarbonyl)benzoic acid

2,3,4,5-tetradeuterio-6-(3-methylpentan-2-yloxycarbonyl)benzoic acid (PubChem CID 169444323) has the molecular formula C14H18O4 and a molecular weight of 254.32 g/mol. Its IUPAC name is 2,3,4,5-tetradeuterio-6-(3-methylpentan-2-yloxycarbonyl)benzoic acid.

Molecular Properties

Compound Name2,3,4,5-tetradeuterio-6-(3-methylpentan-2-yloxycarbonyl)benzoic acid
PubChem CID169444323
Molecular FormulaC14H18O4
Molecular Weight254.32 g/mol
Exact Mass254.15
IUPAC Name2,3,4,5-tetradeuterio-6-(3-methylpentan-2-yloxycarbonyl)benzoic acid
SMILES[2H]c1c([2H])c([2H])c(C(=O)OC(C)C(C)CC)c(C(=O)O)c1[2H]
InChIInChI=1S/C14H18O4/c1-4-9(2)10(3)18-14(17)12-8-6-5-7-11(12)13(15)16/h5-10H,4H2,1-3H3,(H,15,16)/i5D,6D,7D,8D
InChIKeyKUGCEWICPJYZGH-KDWZCNHSSA-N
XLogP2.98
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.32
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetradeuterio-6-(3-methylpentan-2-yloxycarbonyl)benzoic acid?
The IUPAC name of 2,3,4,5-tetradeuterio-6-(3-methylpentan-2-yloxycarbonyl)benzoic acid (CID 169444323) is 2,3,4,5-tetradeuterio-6-(3-methylpentan-2-yloxycarbonyl)benzoic acid.
What is the SMILES notation for 2,3,4,5-tetradeuterio-6-(3-methylpentan-2-yloxycarbonyl)benzoic acid?
The canonical SMILES for 2,3,4,5-tetradeuterio-6-(3-methylpentan-2-yloxycarbonyl)benzoic acid is [2H]c1c([2H])c([2H])c(C(=O)OC(C)C(C)CC)c(C(=O)O)c1[2H].
What is the InChIKey of 2,3,4,5-tetradeuterio-6-(3-methylpentan-2-yloxycarbonyl)benzoic acid?
The InChIKey is KUGCEWICPJYZGH-KDWZCNHSSA-N. The full InChI is InChI=1S/C14H18O4/c1-4-9(2)10(3)18-14(17)12-8-6-5-7-11(12)13(15)16/h5-10H,4H2,1-3H3,(H,15,16)/i5D,6D,7D,8D.
What are the key properties of 2,3,4,5-tetradeuterio-6-(3-methylpentan-2-yloxycarbonyl)benzoic acid?
2,3,4,5-tetradeuterio-6-(3-methylpentan-2-yloxycarbonyl)benzoic acid has a molecular weight of 254.32 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetradeuterio-6-(3-methylpentan-2-yloxycarbonyl)benzoic acid is sourced from PubChem (CID 169444323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).