4-tert-butylphenol;pentoxybenzene

C21H30O2 — CID 161478542

IUPAC4-tert-butylphenol;pentoxybenzene
SMILESCC(C)(C)c1ccc(O)cc1.CCCCCOc1ccccc1
InChIInChI=1S/C11H16O.C10H14O/c1-2-3-7-10-12-11-8-5-4-6-9-11;1-10(2,3)8-4-6-9(11)7-5-8/h4-6,8-9H,2-3,7,10H2,1H3;4-7,11H,1-3H3
InChIKeyWEAUBAUUSCIOLH-UHFFFAOYSA-N
MW314.47 g/mol
LogP5.95
Rot. Bonds5

About 4-tert-butylphenol;pentoxybenzene

4-tert-butylphenol;pentoxybenzene (PubChem CID 161478542) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is 4-tert-butylphenol;pentoxybenzene.

Molecular Properties

Compound Name4-tert-butylphenol;pentoxybenzene
PubChem CID161478542
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Name4-tert-butylphenol;pentoxybenzene
SMILESCC(C)(C)c1ccc(O)cc1.CCCCCOc1ccccc1
InChIInChI=1S/C11H16O.C10H14O/c1-2-3-7-10-12-11-8-5-4-6-9-11;1-10(2,3)8-4-6-9(11)7-5-8/h4-6,8-9H,2-3,7,10H2,1H3;4-7,11H,1-3H3
InChIKeyWEAUBAUUSCIOLH-UHFFFAOYSA-N
XLogP5.95
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.47
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-hexoxyphenyl)-(4-hydroxyphenyl)-phenylmethyl]phenol
CID 139680457
1,1'-biphenyl;4-octadecoxyphenol
CID 158943857
4-[[4-[10-[4-[bis(4-tert-butylphenyl)-(4-hydroxyphenyl)methyl]phenoxy]decoxy]phenyl]-bis(4-tert-butylphenyl)methyl]phenol
CID 15189872
3-tert-butylphenol;4-tetradecoxyphenol
CID 70365154
4-octadecoxyphenol
CID 22179059
1,4-dibutoxybenzene;phenol
CID 174756360
pentoxybenzene;undecane
CID 174778179
1-heptoxy-4-[(4-heptoxyphenyl)-diphenylmethyl]benzene
CID 118498507
ethane-1,2-diol;ethanol;octoxybenzene
CID 175008384
4-[(4-hexoxyphenyl)-(4-hydroxyphenyl)-naphthalen-1-ylmethyl]phenol
CID 139680448
ethene;nonoxybenzene;sulfane
CID 174919596
dodecoxybenzene;ethene;hydrate
CID 174804981

Frequently Asked Questions

What is the IUPAC name of 4-tert-butylphenol;pentoxybenzene?
The IUPAC name of 4-tert-butylphenol;pentoxybenzene (CID 161478542) is 4-tert-butylphenol;pentoxybenzene.
What is the SMILES notation for 4-tert-butylphenol;pentoxybenzene?
The canonical SMILES for 4-tert-butylphenol;pentoxybenzene is CC(C)(C)c1ccc(O)cc1.CCCCCOc1ccccc1.
What is the InChIKey of 4-tert-butylphenol;pentoxybenzene?
The InChIKey is WEAUBAUUSCIOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O.C10H14O/c1-2-3-7-10-12-11-8-5-4-6-9-11;1-10(2,3)8-4-6-9(11)7-5-8/h4-6,8-9H,2-3,7,10H2,1H3;4-7,11H,1-3H3.
What are the key properties of 4-tert-butylphenol;pentoxybenzene?
4-tert-butylphenol;pentoxybenzene has a molecular weight of 314.47 g/mol, XLogP of 5.95, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylphenol;pentoxybenzene is sourced from PubChem (CID 161478542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).