3-acetyloxy-2-[1-[2-(dimethylamino)ethoxy]-2-methyl-1-oxobutan-2-yl]-3,4,4-trimethylpentanoic acid

C19H35NO6 — CID 155483628

IUPAC3-acetyloxy-2-[1-[2-(dimethylamino)ethoxy]-2-methyl-1-oxobutan-2-yl]-3,4,4-trimethylpentanoic acid
SMILESCCC(C)(C(=O)OCCN(C)C)C(C(=O)O)C(C)(OC(C)=O)C(C)(C)C
InChIInChI=1S/C19H35NO6/c1-10-18(6,16(24)25-12-11-20(8)9)14(15(22)23)19(7,17(3,4)5)26-13(2)21/h14H,10-12H2,1-9H3,(H,22,23)
InChIKeyNLSJYRIFMJEZRO-UHFFFAOYSA-N
MW373.49 g/mol
LogP2.58
Rot. Bonds9

About 3-acetyloxy-2-[1-[2-(dimethylamino)ethoxy]-2-methyl-1-oxobutan-2-yl]-3,4,4-trimethylpentanoic acid

3-acetyloxy-2-[1-[2-(dimethylamino)ethoxy]-2-methyl-1-oxobutan-2-yl]-3,4,4-trimethylpentanoic acid (PubChem CID 155483628) has the molecular formula C19H35NO6 and a molecular weight of 373.49 g/mol. Its IUPAC name is 3-acetyloxy-2-[1-[2-(dimethylamino)ethoxy]-2-methyl-1-oxobutan-2-yl]-3,4,4-trimethylpentanoic acid.

Molecular Properties

Compound Name3-acetyloxy-2-[1-[2-(dimethylamino)ethoxy]-2-methyl-1-oxobutan-2-yl]-3,4,4-trimethylpentanoic acid
PubChem CID155483628
Molecular FormulaC19H35NO6
Molecular Weight373.49 g/mol
Exact Mass373.25
IUPAC Name3-acetyloxy-2-[1-[2-(dimethylamino)ethoxy]-2-methyl-1-oxobutan-2-yl]-3,4,4-trimethylpentanoic acid
SMILESCCC(C)(C(=O)OCCN(C)C)C(C(=O)O)C(C)(OC(C)=O)C(C)(C)C
InChIInChI=1S/C19H35NO6/c1-10-18(6,16(24)25-12-11-20(8)9)14(15(22)23)19(7,17(3,4)5)26-13(2)21/h14H,10-12H2,1-9H3,(H,22,23)
InChIKeyNLSJYRIFMJEZRO-UHFFFAOYSA-N
XLogP2.58
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.49
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-acetyloxy-2-[1-[2-(dimethylamino)ethoxy]-2-methyl-1-oxobutan-2-yl]-3,4,4-trimethylpentanoic acid?
The IUPAC name of 3-acetyloxy-2-[1-[2-(dimethylamino)ethoxy]-2-methyl-1-oxobutan-2-yl]-3,4,4-trimethylpentanoic acid (CID 155483628) is 3-acetyloxy-2-[1-[2-(dimethylamino)ethoxy]-2-methyl-1-oxobutan-2-yl]-3,4,4-trimethylpentanoic acid.
What is the SMILES notation for 3-acetyloxy-2-[1-[2-(dimethylamino)ethoxy]-2-methyl-1-oxobutan-2-yl]-3,4,4-trimethylpentanoic acid?
The canonical SMILES for 3-acetyloxy-2-[1-[2-(dimethylamino)ethoxy]-2-methyl-1-oxobutan-2-yl]-3,4,4-trimethylpentanoic acid is CCC(C)(C(=O)OCCN(C)C)C(C(=O)O)C(C)(OC(C)=O)C(C)(C)C.
What is the InChIKey of 3-acetyloxy-2-[1-[2-(dimethylamino)ethoxy]-2-methyl-1-oxobutan-2-yl]-3,4,4-trimethylpentanoic acid?
The InChIKey is NLSJYRIFMJEZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35NO6/c1-10-18(6,16(24)25-12-11-20(8)9)14(15(22)23)19(7,17(3,4)5)26-13(2)21/h14H,10-12H2,1-9H3,(H,22,23).
What are the key properties of 3-acetyloxy-2-[1-[2-(dimethylamino)ethoxy]-2-methyl-1-oxobutan-2-yl]-3,4,4-trimethylpentanoic acid?
3-acetyloxy-2-[1-[2-(dimethylamino)ethoxy]-2-methyl-1-oxobutan-2-yl]-3,4,4-trimethylpentanoic acid has a molecular weight of 373.49 g/mol, XLogP of 2.58, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyloxy-2-[1-[2-(dimethylamino)ethoxy]-2-methyl-1-oxobutan-2-yl]-3,4,4-trimethylpentanoic acid is sourced from PubChem (CID 155483628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).