2,2,3-trimethoxybutanoic acid

C7H14O5 — CID 175415253

IUPAC2,2,3-trimethoxybutanoic acid
SMILESCOC(C)C(OC)(OC)C(=O)O
InChIInChI=1S/C7H14O5/c1-5(10-2)7(11-3,12-4)6(8)9/h5H,1-4H3,(H,8,9)
InChIKeyPQZXFYOPHSVBEE-UHFFFAOYSA-N
MW178.18 g/mol
LogP0.09
Rot. Bonds5

About 2,2,3-trimethoxybutanoic acid

2,2,3-trimethoxybutanoic acid (PubChem CID 175415253) has the molecular formula C7H14O5 and a molecular weight of 178.18 g/mol. Its IUPAC name is 2,2,3-trimethoxybutanoic acid.

Molecular Properties

Compound Name2,2,3-trimethoxybutanoic acid
PubChem CID175415253
Molecular FormulaC7H14O5
Molecular Weight178.18 g/mol
Exact Mass178.08
IUPAC Name2,2,3-trimethoxybutanoic acid
SMILESCOC(C)C(OC)(OC)C(=O)O
InChIInChI=1S/C7H14O5/c1-5(10-2)7(11-3,12-4)6(8)9/h5H,1-4H3,(H,8,9)
InChIKeyPQZXFYOPHSVBEE-UHFFFAOYSA-N
XLogP0.09
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.18
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,4-dimethoxy-2,5-dimethylhexan-3-one
CID 21326054
methyl(1,1,2-trimethoxypropylsilyl)carbamic acid
CID 173258166
sulfane;4,4,5-trimethoxy-2-methylhex-2-enoic acid
CID 175406090
2-fluoro-2-methoxy-3-methylbutanoic acid
CID 89358566
methoxymethanetricarboxylic acid
CID 18424768
2-ethyl-3-methoxybutanoic acid
CID 54291806
ethane;2-fluoro-2-methoxy-3-methylbutanoic acid
CID 143459080
methyl 2,2-dimethoxy-3-trimethylsilyloxybutanoate
CID 15211449
1,1,1-trichloropropan-2-yl hydrogen carbonate
CID 54020857
1-methoxyethanamine;2,2,3,3,3-pentafluoropropanoic acid
CID 174560445
2-hydroxypropane-1,2,3-tricarboxylic acid;1-methoxy-N-(1-methoxyethyl)ethanamine
CID 87299512
2-methoxypropanoic acid;zirconium
CID 174567743

Frequently Asked Questions

What is the IUPAC name of 2,2,3-trimethoxybutanoic acid?
The IUPAC name of 2,2,3-trimethoxybutanoic acid (CID 175415253) is 2,2,3-trimethoxybutanoic acid.
What is the SMILES notation for 2,2,3-trimethoxybutanoic acid?
The canonical SMILES for 2,2,3-trimethoxybutanoic acid is COC(C)C(OC)(OC)C(=O)O.
What is the InChIKey of 2,2,3-trimethoxybutanoic acid?
The InChIKey is PQZXFYOPHSVBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O5/c1-5(10-2)7(11-3,12-4)6(8)9/h5H,1-4H3,(H,8,9).
What are the key properties of 2,2,3-trimethoxybutanoic acid?
2,2,3-trimethoxybutanoic acid has a molecular weight of 178.18 g/mol, XLogP of 0.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-trimethoxybutanoic acid is sourced from PubChem (CID 175415253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).