4-(1,1-dimethoxyethoxy)benzoic acid

C11H14O5 — CID 174603302

IUPAC4-(1,1-dimethoxyethoxy)benzoic acid
SMILESCOC(C)(OC)Oc1ccc(C(=O)O)cc1
InChIInChI=1S/C11H14O5/c1-11(14-2,15-3)16-9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3,(H,12,13)
InChIKeyPJLSKYYNARZBDW-UHFFFAOYSA-N
MW226.23 g/mol
LogP1.73
Rot. Bonds5

About 4-(1,1-dimethoxyethoxy)benzoic acid

4-(1,1-dimethoxyethoxy)benzoic acid (PubChem CID 174603302) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is 4-(1,1-dimethoxyethoxy)benzoic acid.

Molecular Properties

Compound Name4-(1,1-dimethoxyethoxy)benzoic acid
PubChem CID174603302
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Name4-(1,1-dimethoxyethoxy)benzoic acid
SMILESCOC(C)(OC)Oc1ccc(C(=O)O)cc1
InChIInChI=1S/C11H14O5/c1-11(14-2,15-3)16-9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3,(H,12,13)
InChIKeyPJLSKYYNARZBDW-UHFFFAOYSA-N
XLogP1.73
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 51.73
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-(2-bromopropan-2-yloxy)benzoic acid
CID 174654971
4-methoxybenzoic acid;silver
CID 140722019
4-methoxybenzoic acid;hydrobromide
CID 172731707
4-(1-amino-2-methylpropan-2-yl)oxybenzoic acid
CID 117053492
dipotassium;hydride;bis(4-methoxybenzoic acid)
CID 174966715
4-[2-[4-(2-phenoxypropan-2-yl)phenoxy]propan-2-yl]benzoic acid
CID 142080279
4-(4-hydroxy-2,4-dimethylpentan-2-yl)oxybenzoic acid
CID 143021723
4-(2-methoxypropan-2-yl)benzoic acid
CID 18174432
4-(trifluoromethoxy)benzoic acid;hydrochloride
CID 70271899
4-[4-[4-(4-carboxyphenoxy)phenoxy]phenoxy]benzoic acid
CID 14177974
1-methoxy-4-[2-(4-methoxyphenyl)propan-2-yl]benzene;terephthalic acid
CID 22421309
4-methoxybenzoic acid;1-methoxy-4-methylbenzene
CID 18916324

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dimethoxyethoxy)benzoic acid?
The IUPAC name of 4-(1,1-dimethoxyethoxy)benzoic acid (CID 174603302) is 4-(1,1-dimethoxyethoxy)benzoic acid.
What is the SMILES notation for 4-(1,1-dimethoxyethoxy)benzoic acid?
The canonical SMILES for 4-(1,1-dimethoxyethoxy)benzoic acid is COC(C)(OC)Oc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(1,1-dimethoxyethoxy)benzoic acid?
The InChIKey is PJLSKYYNARZBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5/c1-11(14-2,15-3)16-9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3,(H,12,13).
What are the key properties of 4-(1,1-dimethoxyethoxy)benzoic acid?
4-(1,1-dimethoxyethoxy)benzoic acid has a molecular weight of 226.23 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dimethoxyethoxy)benzoic acid is sourced from PubChem (CID 174603302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).