2-methyl-2-[2-methyl-4-[2-[(4-propan-2-ylphenoxy)methyl]prop-2-enoxy]phenoxy]propanoic acid

C24H30O5 — CID 25074189

IUPAC2-methyl-2-[2-methyl-4-[2-[(4-propan-2-ylphenoxy)methyl]prop-2-enoxy]phenoxy]propanoic acid
SMILESC=C(COc1ccc(C(C)C)cc1)COc1ccc(OC(C)(C)C(=O)O)c(C)c1
InChIInChI=1S/C24H30O5/c1-16(2)19-7-9-20(10-8-19)27-14-17(3)15-28-21-11-12-22(18(4)13-21)29-24(5,6)23(25)26/h7-13,16H,3,14-15H2,1-2,4-6H3,(H,25,26)
InChIKeyXRWWZVJGLNCVHV-UHFFFAOYSA-N
MW398.50 g/mol
LogP5.37
Rot. Bonds10

About 2-methyl-2-[2-methyl-4-[2-[(4-propan-2-ylphenoxy)methyl]prop-2-enoxy]phenoxy]propanoic acid

2-methyl-2-[2-methyl-4-[2-[(4-propan-2-ylphenoxy)methyl]prop-2-enoxy]phenoxy]propanoic acid (PubChem CID 25074189) has the molecular formula C24H30O5 and a molecular weight of 398.50 g/mol. Its IUPAC name is 2-methyl-2-[2-methyl-4-[2-[(4-propan-2-ylphenoxy)methyl]prop-2-enoxy]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[2-methyl-4-[2-[(4-propan-2-ylphenoxy)methyl]prop-2-enoxy]phenoxy]propanoic acid
PubChem CID25074189
Molecular FormulaC24H30O5
Molecular Weight398.50 g/mol
Exact Mass398.21
IUPAC Name2-methyl-2-[2-methyl-4-[2-[(4-propan-2-ylphenoxy)methyl]prop-2-enoxy]phenoxy]propanoic acid
SMILESC=C(COc1ccc(C(C)C)cc1)COc1ccc(OC(C)(C)C(=O)O)c(C)c1
InChIInChI=1S/C24H30O5/c1-16(2)19-7-9-20(10-8-19)27-14-17(3)15-28-21-11-12-22(18(4)13-21)29-24(5,6)23(25)26/h7-13,16H,3,14-15H2,1-2,4-6H3,(H,25,26)
InChIKeyXRWWZVJGLNCVHV-UHFFFAOYSA-N
XLogP5.37
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.50
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-2-[2-methyl-4-[3-[[(4-propan-2-ylbenzoyl)amino]methyl]phenoxy]phenoxy]propanoic acid
CID 69115845
(4-chloro-2-methylphenyl) 2-(4-propan-2-ylphenoxy)acetate
CID 720827
(4-benzoyl-2-methylphenyl) 2-(4-propan-2-ylphenoxy)acetate
CID 19179774
2-methyl-2-[2-methyl-4-[4-[4-(trifluoromethoxy)phenyl]but-3-ynoxy]phenoxy]propanoic acid
CID 11618671
N'-[2-(4-bromo-3-methylphenoxy)acetyl]-2-(4-propan-2-ylphenoxy)acetohydrazide
CID 4502708
1-[4-[[4-[difluoro-[4-(3-methyl-2-oxobut-3-enoxy)phenyl]methoxy]-3-methylphenoxy]-difluoromethyl]phenoxy]-3-methylbut-3-en-2-one
CID 58480254
2-[4-[3-(4-ethyl-2-phenylsulfanylphenoxy)butoxy]-2-methylphenoxy]-2-methylpropanoic acid
CID 58753769
1-(2,3-dimethylbut-3-en-2-yloxy)-4-propan-2-ylbenzene
CID 123728884
2-methyl-2-[2-methyl-4-[[1-methyl-5-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]methoxy]phenoxy]propanoic acid
CID 11684105
2-hydroxy-2-methyl-3-[[2-(4-propan-2-ylphenoxy)acetyl]amino]propanoic acid
CID 66172185
2-[4-[3-[1-[[4-(difluoromethyl)-2-methylbenzoyl]amino]ethyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid
CID 143058777
2-methyl-2-[2-methyl-4-[[1-[3-[4-(trifluoromethoxy)phenyl]prop-2-ynyl]cyclobutyl]methoxy]phenoxy]propanoic acid
CID 11598103

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-methyl-4-[2-[(4-propan-2-ylphenoxy)methyl]prop-2-enoxy]phenoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[2-methyl-4-[2-[(4-propan-2-ylphenoxy)methyl]prop-2-enoxy]phenoxy]propanoic acid (CID 25074189) is 2-methyl-2-[2-methyl-4-[2-[(4-propan-2-ylphenoxy)methyl]prop-2-enoxy]phenoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[2-methyl-4-[2-[(4-propan-2-ylphenoxy)methyl]prop-2-enoxy]phenoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[2-methyl-4-[2-[(4-propan-2-ylphenoxy)methyl]prop-2-enoxy]phenoxy]propanoic acid is C=C(COc1ccc(C(C)C)cc1)COc1ccc(OC(C)(C)C(=O)O)c(C)c1.
What is the InChIKey of 2-methyl-2-[2-methyl-4-[2-[(4-propan-2-ylphenoxy)methyl]prop-2-enoxy]phenoxy]propanoic acid?
The InChIKey is XRWWZVJGLNCVHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O5/c1-16(2)19-7-9-20(10-8-19)27-14-17(3)15-28-21-11-12-22(18(4)13-21)29-24(5,6)23(25)26/h7-13,16H,3,14-15H2,1-2,4-6H3,(H,25,26).
What are the key properties of 2-methyl-2-[2-methyl-4-[2-[(4-propan-2-ylphenoxy)methyl]prop-2-enoxy]phenoxy]propanoic acid?
2-methyl-2-[2-methyl-4-[2-[(4-propan-2-ylphenoxy)methyl]prop-2-enoxy]phenoxy]propanoic acid has a molecular weight of 398.50 g/mol, XLogP of 5.37, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[2-methyl-4-[2-[(4-propan-2-ylphenoxy)methyl]prop-2-enoxy]phenoxy]propanoic acid is sourced from PubChem (CID 25074189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).