4-methyl-3-(3-methylbut-3-enoxy)benzoic acid

C13H16O3 — CID 114471315

IUPAC4-methyl-3-(3-methylbut-3-enoxy)benzoic acid
SMILESC=C(C)CCOc1cc(C(=O)O)ccc1C
InChIInChI=1S/C13H16O3/c1-9(2)6-7-16-12-8-11(13(14)15)5-4-10(12)3/h4-5,8H,1,6-7H2,2-3H3,(H,14,15)
InChIKeyDDGOQZRPFRJNLW-UHFFFAOYSA-N
MW220.27 g/mol
LogP3.04
Rot. Bonds5

About 4-methyl-3-(3-methylbut-3-enoxy)benzoic acid

4-methyl-3-(3-methylbut-3-enoxy)benzoic acid (PubChem CID 114471315) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 4-methyl-3-(3-methylbut-3-enoxy)benzoic acid.

Molecular Properties

Compound Name4-methyl-3-(3-methylbut-3-enoxy)benzoic acid
PubChem CID114471315
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name4-methyl-3-(3-methylbut-3-enoxy)benzoic acid
SMILESC=C(C)CCOc1cc(C(=O)O)ccc1C
InChIInChI=1S/C13H16O3/c1-9(2)6-7-16-12-8-11(13(14)15)5-4-10(12)3/h4-5,8H,1,6-7H2,2-3H3,(H,14,15)
InChIKeyDDGOQZRPFRJNLW-UHFFFAOYSA-N
XLogP3.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(dimethylamino)-3-oxopropoxy]-4-methylbenzoic acid
CID 61379990
3-chlorosulfonyl-4-(3-methylbut-3-enoxy)benzoic acid
CID 114471834
4-methyl-3-prop-2-enoxybenzoic acid
CID 23510414
4-methyl-3-(2-methylprop-2-enoyloxy)benzoic acid
CID 174180010
3-[2-(3,5-dimethylphenoxy)ethoxy]-4-methylbenzoic acid
CID 82165928
4-methyl-3-(3-methylbut-3-enoxy)benzonitrile
CID 104922613
3-[2-(dimethylamino)-2-oxoethoxy]-4-methylbenzoic acid
CID 60698832
4-methyl-3-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid
CID 61492538
3-(cyanomethoxy)-4-methylbenzoic acid
CID 60702565
3-[2-(3-methoxypropoxy)ethoxy]-4-methylbenzoic acid
CID 103177358
5-methoxy-2-(3-methylbut-3-enoxy)benzoic acid
CID 114471317
4-(2-fluoroethoxy)-3-methylbenzoic acid
CID 107673859

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(3-methylbut-3-enoxy)benzoic acid?
The IUPAC name of 4-methyl-3-(3-methylbut-3-enoxy)benzoic acid (CID 114471315) is 4-methyl-3-(3-methylbut-3-enoxy)benzoic acid.
What is the SMILES notation for 4-methyl-3-(3-methylbut-3-enoxy)benzoic acid?
The canonical SMILES for 4-methyl-3-(3-methylbut-3-enoxy)benzoic acid is C=C(C)CCOc1cc(C(=O)O)ccc1C.
What is the InChIKey of 4-methyl-3-(3-methylbut-3-enoxy)benzoic acid?
The InChIKey is DDGOQZRPFRJNLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-9(2)6-7-16-12-8-11(13(14)15)5-4-10(12)3/h4-5,8H,1,6-7H2,2-3H3,(H,14,15).
What are the key properties of 4-methyl-3-(3-methylbut-3-enoxy)benzoic acid?
4-methyl-3-(3-methylbut-3-enoxy)benzoic acid has a molecular weight of 220.27 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(3-methylbut-3-enoxy)benzoic acid is sourced from PubChem (CID 114471315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).