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

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CID 139586819
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CID 89399035
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CID 83684487
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CID 155819651
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CID 23554063
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CID 132277953
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CID 58150308
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CID 11413279
CID 11413279
CID 46855112
CID 46855112

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).