3-[5-(4-butanoyl-3-hydroxy-2-methylphenoxy)pentoxy]-2-methylbenzoic acid

C24H30O6 — CID 168958478

IUPAC3-[5-(4-butanoyl-3-hydroxy-2-methylphenoxy)pentoxy]-2-methylbenzoic acid
SMILESCCCC(=O)c1ccc(OCCCCCOc2cccc(C(=O)O)c2C)c(C)c1O
InChIInChI=1S/C24H30O6/c1-4-9-20(25)19-12-13-22(17(3)23(19)26)30-15-7-5-6-14-29-21-11-8-10-18(16(21)2)24(27)28/h8,10-13,26H,4-7,9,14-15H2,1-3H3,(H,27,28)
InChIKeyOVIRHTRFNGYEAU-UHFFFAOYSA-N
MW414.50 g/mol
LogP5.32
Rot. Bonds12

About 3-[5-(4-butanoyl-3-hydroxy-2-methylphenoxy)pentoxy]-2-methylbenzoic acid

3-[5-(4-butanoyl-3-hydroxy-2-methylphenoxy)pentoxy]-2-methylbenzoic acid (PubChem CID 168958478) has the molecular formula C24H30O6 and a molecular weight of 414.50 g/mol. Its IUPAC name is 3-[5-(4-butanoyl-3-hydroxy-2-methylphenoxy)pentoxy]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[5-(4-butanoyl-3-hydroxy-2-methylphenoxy)pentoxy]-2-methylbenzoic acid
PubChem CID168958478
Molecular FormulaC24H30O6
Molecular Weight414.50 g/mol
Exact Mass414.20
IUPAC Name3-[5-(4-butanoyl-3-hydroxy-2-methylphenoxy)pentoxy]-2-methylbenzoic acid
SMILESCCCC(=O)c1ccc(OCCCCCOc2cccc(C(=O)O)c2C)c(C)c1O
InChIInChI=1S/C24H30O6/c1-4-9-20(25)19-12-13-22(17(3)23(19)26)30-15-7-5-6-14-29-21-11-8-10-18(16(21)2)24(27)28/h8,10-13,26H,4-7,9,14-15H2,1-3H3,(H,27,28)
InChIKeyOVIRHTRFNGYEAU-UHFFFAOYSA-N
XLogP5.32
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.50
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-hexoxy-2-methylbenzoic acid
CID 82826739
3-[2-[2-(4-butanoyl-3-hydroxy-2-methylphenoxy)ethoxy]ethylamino]benzoic acid
CID 168958338
2-hydroxy-3-triacontoxybenzoic acid
CID 70421879
1-(2-hydroxy-4-methoxy-3-methylphenyl)butan-1-one
CID 13287046
4-[4-(3-hydroxy-2-methyl-4-propanoylphenoxy)butoxy]-3-methylbenzoic acid
CID 90643903
3-[(E)-4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]but-2-enoxy]-2-methylbenzoic acid
CID 168958534
4-[2-[2-(4-butanoyl-3-hydroxy-2-methylphenoxy)ethylsulfonyl]ethoxy]-2-chlorobenzoic acid
CID 168958541
4-[(E)-4-(4-butanoyl-3-hydroxy-2-methylphenoxy)but-2-enoxy]-3-methoxybenzoic acid
CID 168958353
2-fluoro-5-[4-(3-hydroxy-2-methyl-4-propanoylphenoxy)butoxy]benzoic acid
CID 90643902
1-(2,3-dihydroxyphenyl)butan-1-one
CID 23094385
1-(3-hydroxy-2-pentoxyphenyl)butan-1-one
CID 174801179
1-[2-hydroxy-3-methyl-4-(4-phenoxybutoxy)phenyl]-3-methylbutan-1-one
CID 11494153

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-butanoyl-3-hydroxy-2-methylphenoxy)pentoxy]-2-methylbenzoic acid?
The IUPAC name of 3-[5-(4-butanoyl-3-hydroxy-2-methylphenoxy)pentoxy]-2-methylbenzoic acid (CID 168958478) is 3-[5-(4-butanoyl-3-hydroxy-2-methylphenoxy)pentoxy]-2-methylbenzoic acid.
What is the SMILES notation for 3-[5-(4-butanoyl-3-hydroxy-2-methylphenoxy)pentoxy]-2-methylbenzoic acid?
The canonical SMILES for 3-[5-(4-butanoyl-3-hydroxy-2-methylphenoxy)pentoxy]-2-methylbenzoic acid is CCCC(=O)c1ccc(OCCCCCOc2cccc(C(=O)O)c2C)c(C)c1O.
What is the InChIKey of 3-[5-(4-butanoyl-3-hydroxy-2-methylphenoxy)pentoxy]-2-methylbenzoic acid?
The InChIKey is OVIRHTRFNGYEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O6/c1-4-9-20(25)19-12-13-22(17(3)23(19)26)30-15-7-5-6-14-29-21-11-8-10-18(16(21)2)24(27)28/h8,10-13,26H,4-7,9,14-15H2,1-3H3,(H,27,28).
What are the key properties of 3-[5-(4-butanoyl-3-hydroxy-2-methylphenoxy)pentoxy]-2-methylbenzoic acid?
3-[5-(4-butanoyl-3-hydroxy-2-methylphenoxy)pentoxy]-2-methylbenzoic acid has a molecular weight of 414.50 g/mol, XLogP of 5.32, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-butanoyl-3-hydroxy-2-methylphenoxy)pentoxy]-2-methylbenzoic acid is sourced from PubChem (CID 168958478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).