3-[2-(dimethylamino)ethoxycarbonyl]-2-(methoxymethyl)-4,4-dimethylpentanoic acid

C14H27NO5 — CID 155483557

IUPAC3-[2-(dimethylamino)ethoxycarbonyl]-2-(methoxymethyl)-4,4-dimethylpentanoic acid
SMILESCOCC(C(=O)O)C(C(=O)OCCN(C)C)C(C)(C)C
InChIInChI=1S/C14H27NO5/c1-14(2,3)11(10(9-19-6)12(16)17)13(18)20-8-7-15(4)5/h10-11H,7-9H2,1-6H3,(H,16,17)
InChIKeyBTXPCRZHRXIGON-UHFFFAOYSA-N
MW289.37 g/mol
LogP1.10
Rot. Bonds8

About 3-[2-(dimethylamino)ethoxycarbonyl]-2-(methoxymethyl)-4,4-dimethylpentanoic acid

3-[2-(dimethylamino)ethoxycarbonyl]-2-(methoxymethyl)-4,4-dimethylpentanoic acid (PubChem CID 155483557) has the molecular formula C14H27NO5 and a molecular weight of 289.37 g/mol. Its IUPAC name is 3-[2-(dimethylamino)ethoxycarbonyl]-2-(methoxymethyl)-4,4-dimethylpentanoic acid.

Molecular Properties

Compound Name3-[2-(dimethylamino)ethoxycarbonyl]-2-(methoxymethyl)-4,4-dimethylpentanoic acid
PubChem CID155483557
Molecular FormulaC14H27NO5
Molecular Weight289.37 g/mol
Exact Mass289.19
IUPAC Name3-[2-(dimethylamino)ethoxycarbonyl]-2-(methoxymethyl)-4,4-dimethylpentanoic acid
SMILESCOCC(C(=O)O)C(C(=O)OCCN(C)C)C(C)(C)C
InChIInChI=1S/C14H27NO5/c1-14(2,3)11(10(9-19-6)12(16)17)13(18)20-8-7-15(4)5/h10-11H,7-9H2,1-6H3,(H,16,17)
InChIKeyBTXPCRZHRXIGON-UHFFFAOYSA-N
XLogP1.10
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylamino)ethoxycarbonyl]-2-(methoxymethyl)-4,4-dimethylpentanoic acid?
The IUPAC name of 3-[2-(dimethylamino)ethoxycarbonyl]-2-(methoxymethyl)-4,4-dimethylpentanoic acid (CID 155483557) is 3-[2-(dimethylamino)ethoxycarbonyl]-2-(methoxymethyl)-4,4-dimethylpentanoic acid.
What is the SMILES notation for 3-[2-(dimethylamino)ethoxycarbonyl]-2-(methoxymethyl)-4,4-dimethylpentanoic acid?
The canonical SMILES for 3-[2-(dimethylamino)ethoxycarbonyl]-2-(methoxymethyl)-4,4-dimethylpentanoic acid is COCC(C(=O)O)C(C(=O)OCCN(C)C)C(C)(C)C.
What is the InChIKey of 3-[2-(dimethylamino)ethoxycarbonyl]-2-(methoxymethyl)-4,4-dimethylpentanoic acid?
The InChIKey is BTXPCRZHRXIGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO5/c1-14(2,3)11(10(9-19-6)12(16)17)13(18)20-8-7-15(4)5/h10-11H,7-9H2,1-6H3,(H,16,17).
What are the key properties of 3-[2-(dimethylamino)ethoxycarbonyl]-2-(methoxymethyl)-4,4-dimethylpentanoic acid?
3-[2-(dimethylamino)ethoxycarbonyl]-2-(methoxymethyl)-4,4-dimethylpentanoic acid has a molecular weight of 289.37 g/mol, XLogP of 1.10, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dimethylamino)ethoxycarbonyl]-2-(methoxymethyl)-4,4-dimethylpentanoic acid is sourced from PubChem (CID 155483557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).