5-butan-2-yl-2-(3,3-dimethyl-1-propan-2-yloxybutoxy)phenol

C19H32O3 — CID 118446404

IUPAC5-butan-2-yl-2-(3,3-dimethyl-1-propan-2-yloxybutoxy)phenol
SMILESCCC(C)c1ccc(OC(CC(C)(C)C)OC(C)C)c(O)c1
InChIInChI=1S/C19H32O3/c1-8-14(4)15-9-10-17(16(20)11-15)22-18(21-13(2)3)12-19(5,6)7/h9-11,13-14,18,20H,8,12H2,1-7H3
InChIKeyZZBGGTVAPSXPLL-UHFFFAOYSA-N
MW308.46 g/mol
LogP5.47
Rot. Bonds7

About 5-butan-2-yl-2-(3,3-dimethyl-1-propan-2-yloxybutoxy)phenol

5-butan-2-yl-2-(3,3-dimethyl-1-propan-2-yloxybutoxy)phenol (PubChem CID 118446404) has the molecular formula C19H32O3 and a molecular weight of 308.46 g/mol. Its IUPAC name is 5-butan-2-yl-2-(3,3-dimethyl-1-propan-2-yloxybutoxy)phenol.

Molecular Properties

Compound Name5-butan-2-yl-2-(3,3-dimethyl-1-propan-2-yloxybutoxy)phenol
PubChem CID118446404
Molecular FormulaC19H32O3
Molecular Weight308.46 g/mol
Exact Mass308.24
IUPAC Name5-butan-2-yl-2-(3,3-dimethyl-1-propan-2-yloxybutoxy)phenol
SMILESCCC(C)c1ccc(OC(CC(C)(C)C)OC(C)C)c(O)c1
InChIInChI=1S/C19H32O3/c1-8-14(4)15-9-10-17(16(20)11-15)22-18(21-13(2)3)12-19(5,6)7/h9-11,13-14,18,20H,8,12H2,1-7H3
InChIKeyZZBGGTVAPSXPLL-UHFFFAOYSA-N
XLogP5.47
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.46
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-butan-2-yl-2-(3,3-dimethyl-1-propan-2-yloxybutoxy)phenol?
The IUPAC name of 5-butan-2-yl-2-(3,3-dimethyl-1-propan-2-yloxybutoxy)phenol (CID 118446404) is 5-butan-2-yl-2-(3,3-dimethyl-1-propan-2-yloxybutoxy)phenol.
What is the SMILES notation for 5-butan-2-yl-2-(3,3-dimethyl-1-propan-2-yloxybutoxy)phenol?
The canonical SMILES for 5-butan-2-yl-2-(3,3-dimethyl-1-propan-2-yloxybutoxy)phenol is CCC(C)c1ccc(OC(CC(C)(C)C)OC(C)C)c(O)c1.
What is the InChIKey of 5-butan-2-yl-2-(3,3-dimethyl-1-propan-2-yloxybutoxy)phenol?
The InChIKey is ZZBGGTVAPSXPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O3/c1-8-14(4)15-9-10-17(16(20)11-15)22-18(21-13(2)3)12-19(5,6)7/h9-11,13-14,18,20H,8,12H2,1-7H3.
What are the key properties of 5-butan-2-yl-2-(3,3-dimethyl-1-propan-2-yloxybutoxy)phenol?
5-butan-2-yl-2-(3,3-dimethyl-1-propan-2-yloxybutoxy)phenol has a molecular weight of 308.46 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yl-2-(3,3-dimethyl-1-propan-2-yloxybutoxy)phenol is sourced from PubChem (CID 118446404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).