3,3-dibutoxy-2-methoxy-2-methylpropanoic acid

C13H26O5 — CID 18755799

IUPAC3,3-dibutoxy-2-methoxy-2-methylpropanoic acid
SMILESCCCCOC(OCCCC)C(C)(OC)C(=O)O
InChIInChI=1S/C13H26O5/c1-5-7-9-17-12(18-10-8-6-2)13(3,16-4)11(14)15/h12H,5-10H2,1-4H3,(H,14,15)
InChIKeyRIIVQYWUKDBJMM-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.44
Rot. Bonds11

About 3,3-dibutoxy-2-methoxy-2-methylpropanoic acid

3,3-dibutoxy-2-methoxy-2-methylpropanoic acid (PubChem CID 18755799) has the molecular formula C13H26O5 and a molecular weight of 262.35 g/mol. Its IUPAC name is 3,3-dibutoxy-2-methoxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3,3-dibutoxy-2-methoxy-2-methylpropanoic acid
PubChem CID18755799
Molecular FormulaC13H26O5
Molecular Weight262.35 g/mol
Exact Mass262.18
IUPAC Name3,3-dibutoxy-2-methoxy-2-methylpropanoic acid
SMILESCCCCOC(OCCCC)C(C)(OC)C(=O)O
InChIInChI=1S/C13H26O5/c1-5-7-9-17-12(18-10-8-6-2)13(3,16-4)11(14)15/h12H,5-10H2,1-4H3,(H,14,15)
InChIKeyRIIVQYWUKDBJMM-UHFFFAOYSA-N
XLogP2.44
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.44
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-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
methyl (2R,3R)-2,3-diacetyloxy-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 25208485
2,2,3-Triacetyloxypropanoic acid
CID 91232733
methyl (2R,3S)-2,3-diacetyloxy-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 102282442
(s)-Ethyl 2-(hydroxymethyl)-2-(methoxymethoxy)butanoate
CID 129843703
2-t-Butyl-4-methyl-5-oxo-[1,3]dioxolane-4-carboxylic acid
CID 545703
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
n-Butyl 2,3-dihydroxyisobutyrate
CID 14481046
2,2,5-Trimethyl-(1,3]dioxolane-5-carboxylic acid
CID 14530206
(4S)-2,2,4-trimethyl-1,3-dioxolane-4-carboxylic acid
CID 14530207

Frequently Asked Questions

What is the IUPAC name of 3,3-dibutoxy-2-methoxy-2-methylpropanoic acid?
The IUPAC name of 3,3-dibutoxy-2-methoxy-2-methylpropanoic acid (CID 18755799) is 3,3-dibutoxy-2-methoxy-2-methylpropanoic acid.
What is the SMILES notation for 3,3-dibutoxy-2-methoxy-2-methylpropanoic acid?
The canonical SMILES for 3,3-dibutoxy-2-methoxy-2-methylpropanoic acid is CCCCOC(OCCCC)C(C)(OC)C(=O)O.
What is the InChIKey of 3,3-dibutoxy-2-methoxy-2-methylpropanoic acid?
The InChIKey is RIIVQYWUKDBJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O5/c1-5-7-9-17-12(18-10-8-6-2)13(3,16-4)11(14)15/h12H,5-10H2,1-4H3,(H,14,15).
What are the key properties of 3,3-dibutoxy-2-methoxy-2-methylpropanoic acid?
3,3-dibutoxy-2-methoxy-2-methylpropanoic acid has a molecular weight of 262.35 g/mol, XLogP of 2.44, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dibutoxy-2-methoxy-2-methylpropanoic acid is sourced from PubChem (CID 18755799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).