4-methyl-2-pent-3-ynoxybenzoic acid

C13H14O3 — CID 104804076

IUPAC4-methyl-2-pent-3-ynoxybenzoic acid
SMILESCC#CCCOc1cc(C)ccc1C(=O)O
InChIInChI=1S/C13H14O3/c1-3-4-5-8-16-12-9-10(2)6-7-11(12)13(14)15/h6-7,9H,5,8H2,1-2H3,(H,14,15)
InChIKeyKOVISTAUKJNYQE-UHFFFAOYSA-N
MW218.25 g/mol
LogP2.49
Rot. Bonds4

About 4-methyl-2-pent-3-ynoxybenzoic acid

4-methyl-2-pent-3-ynoxybenzoic acid (PubChem CID 104804076) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is 4-methyl-2-pent-3-ynoxybenzoic acid.

Molecular Properties

Compound Name4-methyl-2-pent-3-ynoxybenzoic acid
PubChem CID104804076
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name4-methyl-2-pent-3-ynoxybenzoic acid
SMILESCC#CCCOc1cc(C)ccc1C(=O)O
InChIInChI=1S/C13H14O3/c1-3-4-5-8-16-12-9-10(2)6-7-11(12)13(14)15/h6-7,9H,5,8H2,1-2H3,(H,14,15)
InChIKeyKOVISTAUKJNYQE-UHFFFAOYSA-N
XLogP2.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.49
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

2-(2-ethoxyethoxy)-4-methylbenzoic acid
CID 60676352
2-(4-bromobutoxy)-4-methylbenzoic acid
CID 19039706
2-(3,3-dimethylbutoxy)-4-methylbenzoic acid
CID 61379519
5-fluoro-2-pent-3-ynoxybenzoic acid
CID 104804139
(E)-3-(5-methyl-2-pent-3-ynoxyphenyl)prop-2-enoic acid
CID 104808445
2-(3-ethoxypropoxy)-4-methylbenzoic acid
CID 65176172
4-methyl-2-[2-(2-methylphenoxy)ethoxy]benzoic acid
CID 60651665
4-methyl-2-(4,4,4-trifluorobutoxy)benzoic acid
CID 113326212
4-methyl-2-[4-(methylamino)-4-oxobutoxy]benzoic acid
CID 63892228
4-methyl-2-prop-2-enoxybenzoic acid
CID 23510388
2-but-3-ynoxy-5-methylbenzoic acid
CID 61379839
4-methyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]benzoic acid
CID 82889522

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-pent-3-ynoxybenzoic acid?
The IUPAC name of 4-methyl-2-pent-3-ynoxybenzoic acid (CID 104804076) is 4-methyl-2-pent-3-ynoxybenzoic acid.
What is the SMILES notation for 4-methyl-2-pent-3-ynoxybenzoic acid?
The canonical SMILES for 4-methyl-2-pent-3-ynoxybenzoic acid is CC#CCCOc1cc(C)ccc1C(=O)O.
What is the InChIKey of 4-methyl-2-pent-3-ynoxybenzoic acid?
The InChIKey is KOVISTAUKJNYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c1-3-4-5-8-16-12-9-10(2)6-7-11(12)13(14)15/h6-7,9H,5,8H2,1-2H3,(H,14,15).
What are the key properties of 4-methyl-2-pent-3-ynoxybenzoic acid?
4-methyl-2-pent-3-ynoxybenzoic acid has a molecular weight of 218.25 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-pent-3-ynoxybenzoic acid is sourced from PubChem (CID 104804076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).