2-[5-(3-methylbut-2-enoxy)-2-[3-[4-(3-methylbut-2-enoxy)phenyl]propanoyl]phenoxy]acetic acid

C27H32O6 — CID 102057075

IUPAC2-[5-(3-methylbut-2-enoxy)-2-[3-[4-(3-methylbut-2-enoxy)phenyl]propanoyl]phenoxy]acetic acid
SMILESCC(C)=CCOc1ccc(CCC(=O)c2ccc(OCC=C(C)C)cc2OCC(=O)O)cc1
InChIInChI=1S/C27H32O6/c1-19(2)13-15-31-22-8-5-21(6-9-22)7-12-25(28)24-11-10-23(32-16-14-20(3)4)17-26(24)33-18-27(29)30/h5-6,8-11,13-14,17H,7,12,15-16,18H2,1-4H3,(H,29,30)
InChIKeyRQUXKWZCYVMEEM-UHFFFAOYSA-N
MW452.55 g/mol
LogP5.66
Rot. Bonds13

About 2-[5-(3-methylbut-2-enoxy)-2-[3-[4-(3-methylbut-2-enoxy)phenyl]propanoyl]phenoxy]acetic acid

2-[5-(3-methylbut-2-enoxy)-2-[3-[4-(3-methylbut-2-enoxy)phenyl]propanoyl]phenoxy]acetic acid (PubChem CID 102057075) has the molecular formula C27H32O6 and a molecular weight of 452.55 g/mol. Its IUPAC name is 2-[5-(3-methylbut-2-enoxy)-2-[3-[4-(3-methylbut-2-enoxy)phenyl]propanoyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[5-(3-methylbut-2-enoxy)-2-[3-[4-(3-methylbut-2-enoxy)phenyl]propanoyl]phenoxy]acetic acid
PubChem CID102057075
Molecular FormulaC27H32O6
Molecular Weight452.55 g/mol
Exact Mass452.22
IUPAC Name2-[5-(3-methylbut-2-enoxy)-2-[3-[4-(3-methylbut-2-enoxy)phenyl]propanoyl]phenoxy]acetic acid
SMILESCC(C)=CCOc1ccc(CCC(=O)c2ccc(OCC=C(C)C)cc2OCC(=O)O)cc1
InChIInChI=1S/C27H32O6/c1-19(2)13-15-31-22-8-5-21(6-9-22)7-12-25(28)24-11-10-23(32-16-14-20(3)4)17-26(24)33-18-27(29)30/h5-6,8-11,13-14,17H,7,12,15-16,18H2,1-4H3,(H,29,30)
InChIKeyRQUXKWZCYVMEEM-UHFFFAOYSA-N
XLogP5.66
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.55
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[5-(3-methylbut-2-enoxy)-2-[3-[4-(3-methylbut-2-enoxy)phenyl]propanoyl]phenoxy]acetic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-methylbut-2-enoxy)-2-[3-[4-(3-methylbut-2-enoxy)phenyl]propanoyl]phenoxy]acetic acid?
The IUPAC name of 2-[5-(3-methylbut-2-enoxy)-2-[3-[4-(3-methylbut-2-enoxy)phenyl]propanoyl]phenoxy]acetic acid (CID 102057075) is 2-[5-(3-methylbut-2-enoxy)-2-[3-[4-(3-methylbut-2-enoxy)phenyl]propanoyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[5-(3-methylbut-2-enoxy)-2-[3-[4-(3-methylbut-2-enoxy)phenyl]propanoyl]phenoxy]acetic acid?
The canonical SMILES for 2-[5-(3-methylbut-2-enoxy)-2-[3-[4-(3-methylbut-2-enoxy)phenyl]propanoyl]phenoxy]acetic acid is CC(C)=CCOc1ccc(CCC(=O)c2ccc(OCC=C(C)C)cc2OCC(=O)O)cc1.
What is the InChIKey of 2-[5-(3-methylbut-2-enoxy)-2-[3-[4-(3-methylbut-2-enoxy)phenyl]propanoyl]phenoxy]acetic acid?
The InChIKey is RQUXKWZCYVMEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32O6/c1-19(2)13-15-31-22-8-5-21(6-9-22)7-12-25(28)24-11-10-23(32-16-14-20(3)4)17-26(24)33-18-27(29)30/h5-6,8-11,13-14,17H,7,12,15-16,18H2,1-4H3,(H,29,30).
What are the key properties of 2-[5-(3-methylbut-2-enoxy)-2-[3-[4-(3-methylbut-2-enoxy)phenyl]propanoyl]phenoxy]acetic acid?
2-[5-(3-methylbut-2-enoxy)-2-[3-[4-(3-methylbut-2-enoxy)phenyl]propanoyl]phenoxy]acetic acid has a molecular weight of 452.55 g/mol, XLogP of 5.66, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-methylbut-2-enoxy)-2-[3-[4-(3-methylbut-2-enoxy)phenyl]propanoyl]phenoxy]acetic acid is sourced from PubChem (CID 102057075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).