4-(3,3-dimethoxypropyl)benzoic acid

C12H16O4 — CID 21477511

IUPAC4-(3,3-dimethoxypropyl)benzoic acid
SMILESCOC(CCc1ccc(C(=O)O)cc1)OC
InChIInChI=1S/C12H16O4/c1-15-11(16-2)8-5-9-3-6-10(7-4-9)12(13)14/h3-4,6-7,11H,5,8H2,1-2H3,(H,13,14)
InChIKeyDIADHVOZOLDOCL-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.94
Rot. Bonds6

About 4-(3,3-dimethoxypropyl)benzoic acid

4-(3,3-dimethoxypropyl)benzoic acid (PubChem CID 21477511) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 4-(3,3-dimethoxypropyl)benzoic acid.

Molecular Properties

Compound Name4-(3,3-dimethoxypropyl)benzoic acid
PubChem CID21477511
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name4-(3,3-dimethoxypropyl)benzoic acid
SMILESCOC(CCc1ccc(C(=O)O)cc1)OC
InChIInChI=1S/C12H16O4/c1-15-11(16-2)8-5-9-3-6-10(7-4-9)12(13)14/h3-4,6-7,11H,5,8H2,1-2H3,(H,13,14)
InChIKeyDIADHVOZOLDOCL-UHFFFAOYSA-N
XLogP1.94
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3-methoxybutyl)benzoic acid
CID 117111500
4-[2-(4,4-dimethoxybutylsilyl)ethyl]benzoic acid
CID 150548695
4-(3,4,4-trimethylpentyl)benzoic acid
CID 143655581
4-[2-[(2-methoxy-2-phenylacetyl)amino]ethyl]benzoic acid
CID 119038942
4-[3-(4-methoxyphenyl)propyl]benzoic acid
CID 102282707
2-[4-(3-methoxybutyl)phenyl]-2-oxoacetic acid
CID 117109018
4-[(E)-3-methylhex-4-enyl]benzoic acid
CID 71083608
ethane;4-propylbenzoic acid
CID 91047964
4-(6-methylheptyl)benzoic acid
CID 70349425
4-[2-[3-[2-(4-carboxyphenyl)ethyl]-5-methoxyphenyl]ethyl]benzoic acid
CID 171715372
4-(2-hydroxyethyl)benzoic acid
CID 506062
4-[9-(4-carboxyphenyl)nonyl]benzoic acid
CID 90051531

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethoxypropyl)benzoic acid?
The IUPAC name of 4-(3,3-dimethoxypropyl)benzoic acid (CID 21477511) is 4-(3,3-dimethoxypropyl)benzoic acid.
What is the SMILES notation for 4-(3,3-dimethoxypropyl)benzoic acid?
The canonical SMILES for 4-(3,3-dimethoxypropyl)benzoic acid is COC(CCc1ccc(C(=O)O)cc1)OC.
What is the InChIKey of 4-(3,3-dimethoxypropyl)benzoic acid?
The InChIKey is DIADHVOZOLDOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-15-11(16-2)8-5-9-3-6-10(7-4-9)12(13)14/h3-4,6-7,11H,5,8H2,1-2H3,(H,13,14).
What are the key properties of 4-(3,3-dimethoxypropyl)benzoic acid?
4-(3,3-dimethoxypropyl)benzoic acid has a molecular weight of 224.26 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethoxypropyl)benzoic acid is sourced from PubChem (CID 21477511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).