4-[1-(2-methylbutoxy)ethyl]benzoic acid

C14H20O3 — CID 14473442

IUPAC4-[1-(2-methylbutoxy)ethyl]benzoic acid
SMILESCCC(C)COC(C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C14H20O3/c1-4-10(2)9-17-11(3)12-5-7-13(8-6-12)14(15)16/h5-8,10-11H,4,9H2,1-3H3,(H,15,16)
InChIKeySSYMFVPEMJBFRD-UHFFFAOYSA-N
MW236.31 g/mol
LogP3.51
Rot. Bonds6

About 4-[1-(2-methylbutoxy)ethyl]benzoic acid

4-[1-(2-methylbutoxy)ethyl]benzoic acid (PubChem CID 14473442) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 4-[1-(2-methylbutoxy)ethyl]benzoic acid.

Molecular Properties

Compound Name4-[1-(2-methylbutoxy)ethyl]benzoic acid
PubChem CID14473442
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name4-[1-(2-methylbutoxy)ethyl]benzoic acid
SMILESCCC(C)COC(C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C14H20O3/c1-4-10(2)9-17-11(3)12-5-7-13(8-6-12)14(15)16/h5-8,10-11H,4,9H2,1-3H3,(H,15,16)
InChIKeySSYMFVPEMJBFRD-UHFFFAOYSA-N
XLogP3.51
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(1-propoxyethyl)benzoic acid
CID 14473433
benzyl 4-[1-(2-methylbutoxy)ethyl]benzoate
CID 57186620
4-(1-phenylmethoxyethyl)benzoic acid
CID 174549407
4-[4-[1-(1-ethoxypropoxy)ethyl]phenyl]benzoic acid
CID 19011314
4-[4-[1-[(2S)-2-methylbutanoyl]oxyethyl]phenyl]benzoic acid
CID 14675905
4-(1-acetyloxyethyl)benzoic acid
CID 57306237
4-(2-methylbutylsulfanyl)benzoic acid
CID 62105841
1-[4-[(1R)-1-ethoxyethyl]phenyl]ethanone
CID 124500301
4-(1-methoxypropyl)benzoic acid
CID 69343371
(2S)-2-[(2S)-2-methylbutoxy]propanoic acid
CID 150908774
4-[(4S)-4-methylhexoxy]benzoic acid;hydrochloride
CID 67933335
2-methylbutyl 4-dimethylsilylbenzoate
CID 123524005

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-methylbutoxy)ethyl]benzoic acid?
The IUPAC name of 4-[1-(2-methylbutoxy)ethyl]benzoic acid (CID 14473442) is 4-[1-(2-methylbutoxy)ethyl]benzoic acid.
What is the SMILES notation for 4-[1-(2-methylbutoxy)ethyl]benzoic acid?
The canonical SMILES for 4-[1-(2-methylbutoxy)ethyl]benzoic acid is CCC(C)COC(C)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[1-(2-methylbutoxy)ethyl]benzoic acid?
The InChIKey is SSYMFVPEMJBFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-4-10(2)9-17-11(3)12-5-7-13(8-6-12)14(15)16/h5-8,10-11H,4,9H2,1-3H3,(H,15,16).
What are the key properties of 4-[1-(2-methylbutoxy)ethyl]benzoic acid?
4-[1-(2-methylbutoxy)ethyl]benzoic acid has a molecular weight of 236.31 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-methylbutoxy)ethyl]benzoic acid is sourced from PubChem (CID 14473442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).