2-(dibutoxymethyl)-2-ethoxybutanoic acid

C15H30O5 — CID 19601184

IUPAC2-(dibutoxymethyl)-2-ethoxybutanoic acid
SMILESCCCCOC(OCCCC)C(CC)(OCC)C(=O)O
InChIInChI=1S/C15H30O5/c1-5-9-11-18-14(19-12-10-6-2)15(7-3,13(16)17)20-8-4/h14H,5-12H2,1-4H3,(H,16,17)
InChIKeyIPNSZSLLAAYZPM-UHFFFAOYSA-N
MW290.40 g/mol
LogP3.22
Rot. Bonds13

About 2-(dibutoxymethyl)-2-ethoxybutanoic acid

2-(dibutoxymethyl)-2-ethoxybutanoic acid (PubChem CID 19601184) has the molecular formula C15H30O5 and a molecular weight of 290.40 g/mol. Its IUPAC name is 2-(dibutoxymethyl)-2-ethoxybutanoic acid.

Molecular Properties

Compound Name2-(dibutoxymethyl)-2-ethoxybutanoic acid
PubChem CID19601184
Molecular FormulaC15H30O5
Molecular Weight290.40 g/mol
Exact Mass290.21
IUPAC Name2-(dibutoxymethyl)-2-ethoxybutanoic acid
SMILESCCCCOC(OCCCC)C(CC)(OCC)C(=O)O
InChIInChI=1S/C15H30O5/c1-5-9-11-18-14(19-12-10-6-2)15(7-3,13(16)17)20-8-4/h14H,5-12H2,1-4H3,(H,16,17)
InChIKeyIPNSZSLLAAYZPM-UHFFFAOYSA-N
XLogP3.22
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2,2,4,5-Tetramethyl-1,3-dioxolane-4-carboxylic acid
CID 14530204
Tetramethyl-1,3-dioxolane-4-carboxylic acid
CID 67255291
2-t-Butyl-5-hydroxymethyl-5-methyl-[1,3]dioxolan-4-one
CID 554337
2-t-Butyl-5-methyl-[1,3]dioxolane-4-carboxylic acid
CID 582907
Diethyl 2-ethyl-2-hydroxymalonate
CID 12406917
(2S,4S)-(2-tert-Butyl-4-methyl-5-oxo-[1,3]dioxolan-4-yl)-acetic acid
CID 13296187
(s)-Ethyl 2-(hydroxymethyl)-2-(methoxymethoxy)butanoate
CID 129843703
(2S,5S)-2-tert-butyl-5-[(1R)-1-hydroxy-1-trimethylsilylethyl]-5-methyl-1,3-dioxolan-4-one
CID 134998093
2-(4-Ethoxy-2-methyl-4-oxobutan-2-yl)oxy-2-oxoacetic acid
CID 176437294
1,3-Dioxolan-4-one, 2-(1,1-dimethylethyl)-5-(1-hydroxy-1-methylethyl)-5-methyl-, (2S-trans)-
CID 550757
2-t-Butyl-5-(1-hydroxyethyl)-5-methyl-[1,3]dioxolan-4-one
CID 550949
Methyl 3-hydroxy-2,5-dimethoxy-2-methyloxolane-3-carboxylate
CID 10900122

Frequently Asked Questions

What is the IUPAC name of 2-(dibutoxymethyl)-2-ethoxybutanoic acid?
The IUPAC name of 2-(dibutoxymethyl)-2-ethoxybutanoic acid (CID 19601184) is 2-(dibutoxymethyl)-2-ethoxybutanoic acid.
What is the SMILES notation for 2-(dibutoxymethyl)-2-ethoxybutanoic acid?
The canonical SMILES for 2-(dibutoxymethyl)-2-ethoxybutanoic acid is CCCCOC(OCCCC)C(CC)(OCC)C(=O)O.
What is the InChIKey of 2-(dibutoxymethyl)-2-ethoxybutanoic acid?
The InChIKey is IPNSZSLLAAYZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O5/c1-5-9-11-18-14(19-12-10-6-2)15(7-3,13(16)17)20-8-4/h14H,5-12H2,1-4H3,(H,16,17).
What are the key properties of 2-(dibutoxymethyl)-2-ethoxybutanoic acid?
2-(dibutoxymethyl)-2-ethoxybutanoic acid has a molecular weight of 290.40 g/mol, XLogP of 3.22, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dibutoxymethyl)-2-ethoxybutanoic acid is sourced from PubChem (CID 19601184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).