3-chloro-4-(4,4-dimethylpent-2-ynoxy)benzoic acid

C14H15ClO3 — CID 114189744

IUPAC3-chloro-4-(4,4-dimethylpent-2-ynoxy)benzoic acid
SMILESCC(C)(C)C#CCOc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C14H15ClO3/c1-14(2,3)7-4-8-18-12-6-5-10(13(16)17)9-11(12)15/h5-6,9H,8H2,1-3H3,(H,16,17)
InChIKeyZBSDEGUTQYSOQM-UHFFFAOYSA-N
MW266.72 g/mol
LogP3.47
Rot. Bonds3

About 3-chloro-4-(4,4-dimethylpent-2-ynoxy)benzoic acid

3-chloro-4-(4,4-dimethylpent-2-ynoxy)benzoic acid (PubChem CID 114189744) has the molecular formula C14H15ClO3 and a molecular weight of 266.72 g/mol. Its IUPAC name is 3-chloro-4-(4,4-dimethylpent-2-ynoxy)benzoic acid.

Molecular Properties

Compound Name3-chloro-4-(4,4-dimethylpent-2-ynoxy)benzoic acid
PubChem CID114189744
Molecular FormulaC14H15ClO3
Molecular Weight266.72 g/mol
Exact Mass266.07
IUPAC Name3-chloro-4-(4,4-dimethylpent-2-ynoxy)benzoic acid
SMILESCC(C)(C)C#CCOc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C14H15ClO3/c1-14(2,3)7-4-8-18-12-6-5-10(13(16)17)9-11(12)15/h5-6,9H,8H2,1-3H3,(H,16,17)
InChIKeyZBSDEGUTQYSOQM-UHFFFAOYSA-N
XLogP3.47
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.72
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[3-chloro-4-(4,4-dimethylpent-2-ynoxy)phenyl]methanol
CID 114189997
3-chloro-4-(4-methoxybutoxy)benzoic acid
CID 104646800
4-but-2-ynoxy-3-sulfamoylbenzoic acid
CID 82921556
3-chloro-4-dodecoxybenzoic acid;hydrochloride
CID 67895180
3-chloro-4-[2-(methylamino)-2-oxoethoxy]benzoic acid
CID 60693388
3-chloro-4-(2-methylsulfanylethoxy)benzoic acid
CID 115573666
3-chloro-4-(3-methoxy-3-oxopropoxy)benzoic acid
CID 63947885
4-(4,4-dimethylpent-2-ynoxy)-2-methylbenzoic acid
CID 114189750
3-chloro-4-phenylmethoxybenzoic acid;hydrochloride
CID 67898851
1-[2-(4,4-dimethylpent-2-ynoxy)-4-methylphenyl]ethanone
CID 114189947
3-chloro-4-[2-(methoxycarbonylamino)-2-oxoethoxy]benzoic acid
CID 60676405
3-chloro-4-[2-(2-methylpropoxy)ethoxy]benzoic acid
CID 106449425

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(4,4-dimethylpent-2-ynoxy)benzoic acid?
The IUPAC name of 3-chloro-4-(4,4-dimethylpent-2-ynoxy)benzoic acid (CID 114189744) is 3-chloro-4-(4,4-dimethylpent-2-ynoxy)benzoic acid.
What is the SMILES notation for 3-chloro-4-(4,4-dimethylpent-2-ynoxy)benzoic acid?
The canonical SMILES for 3-chloro-4-(4,4-dimethylpent-2-ynoxy)benzoic acid is CC(C)(C)C#CCOc1ccc(C(=O)O)cc1Cl.
What is the InChIKey of 3-chloro-4-(4,4-dimethylpent-2-ynoxy)benzoic acid?
The InChIKey is ZBSDEGUTQYSOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClO3/c1-14(2,3)7-4-8-18-12-6-5-10(13(16)17)9-11(12)15/h5-6,9H,8H2,1-3H3,(H,16,17).
What are the key properties of 3-chloro-4-(4,4-dimethylpent-2-ynoxy)benzoic acid?
3-chloro-4-(4,4-dimethylpent-2-ynoxy)benzoic acid has a molecular weight of 266.72 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(4,4-dimethylpent-2-ynoxy)benzoic acid is sourced from PubChem (CID 114189744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).