2-[4-[2,3-dimethyl-4-(3-methylbutanoyl)phenoxy]butoxy]benzoic acid

C24H30O5 — CID 90643890

IUPAC2-[4-[2,3-dimethyl-4-(3-methylbutanoyl)phenoxy]butoxy]benzoic acid
SMILESCc1c(OCCCCOc2ccccc2C(=O)O)ccc(C(=O)CC(C)C)c1C
InChIInChI=1S/C24H30O5/c1-16(2)15-21(25)19-11-12-22(18(4)17(19)3)28-13-7-8-14-29-23-10-6-5-9-20(23)24(26)27/h5-6,9-12,16H,7-8,13-15H2,1-4H3,(H,26,27)
InChIKeyOPZYRVOATYJQKL-UHFFFAOYSA-N
MW398.50 g/mol
LogP5.47
Rot. Bonds11

About 2-[4-[2,3-dimethyl-4-(3-methylbutanoyl)phenoxy]butoxy]benzoic acid

2-[4-[2,3-dimethyl-4-(3-methylbutanoyl)phenoxy]butoxy]benzoic acid (PubChem CID 90643890) has the molecular formula C24H30O5 and a molecular weight of 398.50 g/mol. Its IUPAC name is 2-[4-[2,3-dimethyl-4-(3-methylbutanoyl)phenoxy]butoxy]benzoic acid.

Molecular Properties

Compound Name2-[4-[2,3-dimethyl-4-(3-methylbutanoyl)phenoxy]butoxy]benzoic acid
PubChem CID90643890
Molecular FormulaC24H30O5
Molecular Weight398.50 g/mol
Exact Mass398.21
IUPAC Name2-[4-[2,3-dimethyl-4-(3-methylbutanoyl)phenoxy]butoxy]benzoic acid
SMILESCc1c(OCCCCOc2ccccc2C(=O)O)ccc(C(=O)CC(C)C)c1C
InChIInChI=1S/C24H30O5/c1-16(2)15-21(25)19-11-12-22(18(4)17(19)3)28-13-7-8-14-29-23-10-6-5-9-20(23)24(26)27/h5-6,9-12,16H,7-8,13-15H2,1-4H3,(H,26,27)
InChIKeyOPZYRVOATYJQKL-UHFFFAOYSA-N
XLogP5.47
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.50
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-[2,3-dimethyl-4-(3-methylbutanoyl)phenoxy]butoxy]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Octabenzone
CID 15797
delta9-Tetrahydrocannabinolic acid
CID 98523
p-tert-Butylphenyl salicylate
CID 66597
Alternariol monomethyl ether
CID 5360741
Flavone-8-Acetic Acid
CID 55748
5,6-Dimethylxanthenone-4-Acetic Acid
CID 123964
Atranorin
CID 68066
Sulochrin
CID 160505
Icaritin
CID 5318980
Lecanoric Acid
CID 99613
Osajin
CID 95168
Mollugin
CID 124219

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2,3-dimethyl-4-(3-methylbutanoyl)phenoxy]butoxy]benzoic acid?
The IUPAC name of 2-[4-[2,3-dimethyl-4-(3-methylbutanoyl)phenoxy]butoxy]benzoic acid (CID 90643890) is 2-[4-[2,3-dimethyl-4-(3-methylbutanoyl)phenoxy]butoxy]benzoic acid.
What is the SMILES notation for 2-[4-[2,3-dimethyl-4-(3-methylbutanoyl)phenoxy]butoxy]benzoic acid?
The canonical SMILES for 2-[4-[2,3-dimethyl-4-(3-methylbutanoyl)phenoxy]butoxy]benzoic acid is Cc1c(OCCCCOc2ccccc2C(=O)O)ccc(C(=O)CC(C)C)c1C.
What is the InChIKey of 2-[4-[2,3-dimethyl-4-(3-methylbutanoyl)phenoxy]butoxy]benzoic acid?
The InChIKey is OPZYRVOATYJQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O5/c1-16(2)15-21(25)19-11-12-22(18(4)17(19)3)28-13-7-8-14-29-23-10-6-5-9-20(23)24(26)27/h5-6,9-12,16H,7-8,13-15H2,1-4H3,(H,26,27).
What are the key properties of 2-[4-[2,3-dimethyl-4-(3-methylbutanoyl)phenoxy]butoxy]benzoic acid?
2-[4-[2,3-dimethyl-4-(3-methylbutanoyl)phenoxy]butoxy]benzoic acid has a molecular weight of 398.50 g/mol, XLogP of 5.47, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2,3-dimethyl-4-(3-methylbutanoyl)phenoxy]butoxy]benzoic acid is sourced from PubChem (CID 90643890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).