2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoic acid

C20H32O3 — CID 625983

IUPAC2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoic acid
SMILESCCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)O
InChIInChI=1S/C20H32O3/c1-8-16(18(21)22)23-17-12-11-14(19(4,5)9-2)13-15(17)20(6,7)10-3/h11-13,16H,8-10H2,1-7H3,(H,21,22)
InChIKeyPHCYXPLSQNMCRY-UHFFFAOYSA-N
MW320.47 g/mol
LogP5.30
Rot. Bonds8

About 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoic acid

2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoic acid (PubChem CID 625983) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoic acid.

Molecular Properties

Compound Name2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoic acid
PubChem CID625983
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoic acid
SMILESCCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)O
InChIInChI=1S/C20H32O3/c1-8-16(18(21)22)23-17-12-11-14(19(4,5)9-2)13-15(17)20(6,7)10-3/h11-13,16H,8-10H2,1-7H3,(H,21,22)
InChIKeyPHCYXPLSQNMCRY-UHFFFAOYSA-N
XLogP5.30
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.47
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoic acid?
The IUPAC name of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoic acid (CID 625983) is 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoic acid.
What is the SMILES notation for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoic acid?
The canonical SMILES for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoic acid is CCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)O.
What is the InChIKey of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoic acid?
The InChIKey is PHCYXPLSQNMCRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O3/c1-8-16(18(21)22)23-17-12-11-14(19(4,5)9-2)13-15(17)20(6,7)10-3/h11-13,16H,8-10H2,1-7H3,(H,21,22).
What are the key properties of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoic acid?
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoic acid has a molecular weight of 320.47 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoic acid is sourced from PubChem (CID 625983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).