4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)oxane

C25H36O3 — CID 90796647

IUPAC4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)oxane
SMILESCCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC2CCCCO2)cc1
InChIInChI=1S/C15H22O2.C10H14O/c1-3-12(2)13-7-9-14(10-8-13)17-15-6-4-5-11-16-15;1-3-8(2)9-4-6-10(11)7-5-9/h7-10,12,15H,3-6,11H2,1-2H3;4-8,11H,3H2,1-2H3
InChIKeyPJVWGZTZOHIBSV-UHFFFAOYSA-N
MW384.56 g/mol
LogP7.01
Rot. Bonds6

About 4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)oxane

4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)oxane (PubChem CID 90796647) has the molecular formula C25H36O3 and a molecular weight of 384.56 g/mol. Its IUPAC name is 4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)oxane.

Molecular Properties

Compound Name4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)oxane
PubChem CID90796647
Molecular FormulaC25H36O3
Molecular Weight384.56 g/mol
Exact Mass384.27
IUPAC Name4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)oxane
SMILESCCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC2CCCCO2)cc1
InChIInChI=1S/C15H22O2.C10H14O/c1-3-12(2)13-7-9-14(10-8-13)17-15-6-4-5-11-16-15;1-3-8(2)9-4-6-10(11)7-5-9/h7-10,12,15H,3-6,11H2,1-2H3;4-8,11H,3H2,1-2H3
InChIKeyPJVWGZTZOHIBSV-UHFFFAOYSA-N
XLogP7.01
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.56
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(oxan-2-yloxy)phenol
CID 11745519
bis(1-butan-2-yl-4-methylbenzene);2-(4-butan-2-ylphenoxy)oxane;(4-butan-2-ylphenoxy)-trimethylsilane;2-(2-propan-2-yloxyethoxy)propane
CID 54349252
4-[1,1-bis[4-(oxan-2-yloxy)phenyl]ethyl]phenol
CID 170406702
1-[4-(oxan-2-yloxy)phenyl]ethanamine
CID 160804059
2-[4-(4,4-dimethylhexan-3-yl)phenoxy]oxane
CID 123479898
2-[4-[(E)-4-[4-(oxan-2-yloxy)phenyl]hex-3-en-3-yl]phenoxy]oxane
CID 11339567
ethane;oxan-2-yl 4-[2-(4-butan-2-ylphenoxy)propan-2-yl]benzoate
CID 142103191
2-[4-(oxan-2-yloxymethyl)phenoxy]oxane
CID 101362561
trimethyl-[4-(oxan-2-yloxy)phenyl]stannane
CID 11537422
4-(oxan-2-yloxy)benzoic acid
CID 11183645
2-[2-hydroxy-4-(oxan-2-yloxy)phenyl]-2-[4-(oxan-2-yloxy)phenyl]acetaldehyde
CID 87795806
CID 168763543
CID 168763543

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)oxane?
The IUPAC name of 4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)oxane (CID 90796647) is 4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)oxane.
What is the SMILES notation for 4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)oxane?
The canonical SMILES for 4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)oxane is CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC2CCCCO2)cc1.
What is the InChIKey of 4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)oxane?
The InChIKey is PJVWGZTZOHIBSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2.C10H14O/c1-3-12(2)13-7-9-14(10-8-13)17-15-6-4-5-11-16-15;1-3-8(2)9-4-6-10(11)7-5-9/h7-10,12,15H,3-6,11H2,1-2H3;4-8,11H,3H2,1-2H3.
What are the key properties of 4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)oxane?
4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)oxane has a molecular weight of 384.56 g/mol, XLogP of 7.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)oxane is sourced from PubChem (CID 90796647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).