4-(3,3-dimethylbutoxymethyl)benzoic acid

C14H20O3 — CID 66232430

IUPAC4-(3,3-dimethylbutoxymethyl)benzoic acid
SMILESCC(C)(C)CCOCc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H20O3/c1-14(2,3)8-9-17-10-11-4-6-12(7-5-11)13(15)16/h4-7H,8-10H2,1-3H3,(H,15,16)
InChIKeyMTBURPCSFGZZHA-UHFFFAOYSA-N
MW236.31 g/mol
LogP3.34
Rot. Bonds5

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

4-(3,3-dimethylbutoxymethyl)benzoic acid (PubChem CID 66232430) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 4-(3,3-dimethylbutoxymethyl)benzoic acid.

Molecular Properties

Compound Name4-(3,3-dimethylbutoxymethyl)benzoic acid
PubChem CID66232430
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name4-(3,3-dimethylbutoxymethyl)benzoic acid
SMILESCC(C)(C)CCOCc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H20O3/c1-14(2,3)8-9-17-10-11-4-6-12(7-5-11)13(15)16/h4-7H,8-10H2,1-3H3,(H,15,16)
InChIKeyMTBURPCSFGZZHA-UHFFFAOYSA-N
XLogP3.34
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-bromo-4-(3,3-dimethylbutoxymethyl)benzene
CID 66225376
4-(2-phenylethoxymethyl)benzoic acid
CID 28994595
4-[(2-methylpropan-2-yl)oxymethyl]benzoic acid
CID 4694749
2-hydroxy-1-[4-[2-[2-[2-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]ethoxy]ethoxy]ethoxymethyl]phenyl]-2-methylpropan-1-one
CID 68740379
2-hydroxy-1-[4-[[4-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxymethyl]phenyl]methoxymethyl]phenyl]-2-methylpropan-1-one
CID 68738644
4-(3,3-dimethylbutoxymethyl)benzonitrile
CID 66232713
4-(2-cyclobutylethoxymethyl)benzoic acid
CID 106199345
4-(2-oxoethoxymethyl)benzoic acid
CID 23344103
2-hydroxy-1-[4-[6-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]hexoxymethyl]phenyl]-2-methylpropan-1-one
CID 91446599
2-hydroxy-1-[4-[10-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]decoxymethyl]phenyl]-2-methylpropan-1-one
CID 91546266
2-hydroxy-1-[4-[12-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]dodecoxymethyl]phenyl]-2-methylpropan-1-one
CID 68739413
4-[4-(hydroperoxymethyl)phenyl]benzoic acid
CID 23562064

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethylbutoxymethyl)benzoic acid?
The IUPAC name of 4-(3,3-dimethylbutoxymethyl)benzoic acid (CID 66232430) is 4-(3,3-dimethylbutoxymethyl)benzoic acid.
What is the SMILES notation for 4-(3,3-dimethylbutoxymethyl)benzoic acid?
The canonical SMILES for 4-(3,3-dimethylbutoxymethyl)benzoic acid is CC(C)(C)CCOCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(3,3-dimethylbutoxymethyl)benzoic acid?
The InChIKey is MTBURPCSFGZZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-14(2,3)8-9-17-10-11-4-6-12(7-5-11)13(15)16/h4-7H,8-10H2,1-3H3,(H,15,16).
What are the key properties of 4-(3,3-dimethylbutoxymethyl)benzoic acid?
4-(3,3-dimethylbutoxymethyl)benzoic acid has a molecular weight of 236.31 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethylbutoxymethyl)benzoic acid is sourced from PubChem (CID 66232430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).