3-ethoxycarbonyl-2-(1-methoxyethyl)-4,4-dimethylpentanoic acid

C13H24O5 — CID 146537904

IUPAC3-ethoxycarbonyl-2-(1-methoxyethyl)-4,4-dimethylpentanoic acid
SMILESCCOC(=O)C(C(C(=O)O)C(C)OC)C(C)(C)C
InChIInChI=1S/C13H24O5/c1-7-18-12(16)10(13(3,4)5)9(11(14)15)8(2)17-6/h8-10H,7H2,1-6H3,(H,14,15)
InChIKeySMDWHFCFJKPDEN-UHFFFAOYSA-N
MW260.33 g/mol
LogP1.95
Rot. Bonds6

About 3-ethoxycarbonyl-2-(1-methoxyethyl)-4,4-dimethylpentanoic acid

3-ethoxycarbonyl-2-(1-methoxyethyl)-4,4-dimethylpentanoic acid (PubChem CID 146537904) has the molecular formula C13H24O5 and a molecular weight of 260.33 g/mol. Its IUPAC name is 3-ethoxycarbonyl-2-(1-methoxyethyl)-4,4-dimethylpentanoic acid.

Molecular Properties

Compound Name3-ethoxycarbonyl-2-(1-methoxyethyl)-4,4-dimethylpentanoic acid
PubChem CID146537904
Molecular FormulaC13H24O5
Molecular Weight260.33 g/mol
Exact Mass260.16
IUPAC Name3-ethoxycarbonyl-2-(1-methoxyethyl)-4,4-dimethylpentanoic acid
SMILESCCOC(=O)C(C(C(=O)O)C(C)OC)C(C)(C)C
InChIInChI=1S/C13H24O5/c1-7-18-12(16)10(13(3,4)5)9(11(14)15)8(2)17-6/h8-10H,7H2,1-6H3,(H,14,15)
InChIKeySMDWHFCFJKPDEN-UHFFFAOYSA-N
XLogP1.95
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3,3-dimethyl-2-propan-2-ylbutanoate
CID 523552
ethyl 3-hydroxy-4,4-dimethoxy-3-methyl-2-propan-2-ylbutanoate
CID 66038601
ethyl (2R)-2,3,3-trimethylbutanoate
CID 59132263
(3-ethoxycarbonyl-4,4-dimethylpentan-2-yl) benzoate
CID 69304839
ethyl 2-methoxypropanoate;2-methoxypropanoic acid
CID 161483069
2-ethyl-3-methoxybutanoic acid
CID 54291806
(3R)-4-ethoxy-2,3-dimethyl-4-oxobutanoic acid
CID 150582435
ethyl 3-hydroxy-3-methyl-2-propan-2-ylhex-4-enoate
CID 77110111
ethyl 2-methylpropanoate;methyl 2-methylpropanoate;2-methylpropanoic acid
CID 157438192
diethyl 2-ethyl-3-propan-2-ylbutanedioate
CID 22639846
2-(1-ethoxycarbonyloxyethyl)hexanoic acid
CID 122517241
ethyl 3-tert-butyl-4,4-dimethylpentanoate
CID 22372628

Frequently Asked Questions

What is the IUPAC name of 3-ethoxycarbonyl-2-(1-methoxyethyl)-4,4-dimethylpentanoic acid?
The IUPAC name of 3-ethoxycarbonyl-2-(1-methoxyethyl)-4,4-dimethylpentanoic acid (CID 146537904) is 3-ethoxycarbonyl-2-(1-methoxyethyl)-4,4-dimethylpentanoic acid.
What is the SMILES notation for 3-ethoxycarbonyl-2-(1-methoxyethyl)-4,4-dimethylpentanoic acid?
The canonical SMILES for 3-ethoxycarbonyl-2-(1-methoxyethyl)-4,4-dimethylpentanoic acid is CCOC(=O)C(C(C(=O)O)C(C)OC)C(C)(C)C.
What is the InChIKey of 3-ethoxycarbonyl-2-(1-methoxyethyl)-4,4-dimethylpentanoic acid?
The InChIKey is SMDWHFCFJKPDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O5/c1-7-18-12(16)10(13(3,4)5)9(11(14)15)8(2)17-6/h8-10H,7H2,1-6H3,(H,14,15).
What are the key properties of 3-ethoxycarbonyl-2-(1-methoxyethyl)-4,4-dimethylpentanoic acid?
3-ethoxycarbonyl-2-(1-methoxyethyl)-4,4-dimethylpentanoic acid has a molecular weight of 260.33 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxycarbonyl-2-(1-methoxyethyl)-4,4-dimethylpentanoic acid is sourced from PubChem (CID 146537904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).