4-but-3-ynoxy-3-methylbenzoic acid

C12H12O3 — CID 106794680

IUPAC4-but-3-ynoxy-3-methylbenzoic acid
SMILESC#CCCOc1ccc(C(=O)O)cc1C
InChIInChI=1S/C12H12O3/c1-3-4-7-15-11-6-5-10(12(13)14)8-9(11)2/h1,5-6,8H,4,7H2,2H3,(H,13,14)
InChIKeyCBSGFRWNICMRTB-UHFFFAOYSA-N
MW204.22 g/mol
LogP2.10
Rot. Bonds4

About 4-but-3-ynoxy-3-methylbenzoic acid

4-but-3-ynoxy-3-methylbenzoic acid (PubChem CID 106794680) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is 4-but-3-ynoxy-3-methylbenzoic acid.

Molecular Properties

Compound Name4-but-3-ynoxy-3-methylbenzoic acid
PubChem CID106794680
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Name4-but-3-ynoxy-3-methylbenzoic acid
SMILESC#CCCOc1ccc(C(=O)O)cc1C
InChIInChI=1S/C12H12O3/c1-3-4-7-15-11-6-5-10(12(13)14)8-9(11)2/h1,5-6,8H,4,7H2,2H3,(H,13,14)
InChIKeyCBSGFRWNICMRTB-UHFFFAOYSA-N
XLogP2.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(2-methoxyethoxy)-3-methylbenzoic acid
CID 58551370
4-(2-fluoroethoxy)-3-methylbenzoic acid
CID 107673859
4-(3-methoxypropoxy)-3-methylbenzoic acid
CID 62703570
4-tert-butyl-1-but-3-ynoxy-2-methylbenzene
CID 55248880
4-[3-(dimethylamino)propoxy]-3-methylbenzoic acid
CID 62702605
4-(3-hydroxy-3-methylbutoxy)-3-methylbenzoic acid
CID 107673552
4-[2-(2-chlorophenoxy)ethoxy]-3-methylbenzoic acid
CID 107673991
2-but-3-ynoxy-5-methylbenzoic acid
CID 61379839
3-methyl-4-(3-phenylpropoxy)benzoic acid
CID 62703449
4-(2-tert-butylsulfonylethoxy)-3-methylbenzoic acid
CID 107673941
4-[2-(2-fluorophenoxy)ethoxy]-3-methylbenzoic acid
CID 104651443
3-methyl-4-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid
CID 104651426

Frequently Asked Questions

What is the IUPAC name of 4-but-3-ynoxy-3-methylbenzoic acid?
The IUPAC name of 4-but-3-ynoxy-3-methylbenzoic acid (CID 106794680) is 4-but-3-ynoxy-3-methylbenzoic acid.
What is the SMILES notation for 4-but-3-ynoxy-3-methylbenzoic acid?
The canonical SMILES for 4-but-3-ynoxy-3-methylbenzoic acid is C#CCCOc1ccc(C(=O)O)cc1C.
What is the InChIKey of 4-but-3-ynoxy-3-methylbenzoic acid?
The InChIKey is CBSGFRWNICMRTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3/c1-3-4-7-15-11-6-5-10(12(13)14)8-9(11)2/h1,5-6,8H,4,7H2,2H3,(H,13,14).
What are the key properties of 4-but-3-ynoxy-3-methylbenzoic acid?
4-but-3-ynoxy-3-methylbenzoic acid has a molecular weight of 204.22 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-3-ynoxy-3-methylbenzoic acid is sourced from PubChem (CID 106794680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).