3-tert-butylphenol;4-tetradecoxyphenol

C30H48O3 — CID 70365154

IUPAC3-tert-butylphenol;4-tetradecoxyphenol
SMILESCC(C)(C)c1cccc(O)c1.CCCCCCCCCCCCCCOc1ccc(O)cc1
InChIInChI=1S/C20H34O2.C10H14O/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-22-20-16-14-19(21)15-17-20;1-10(2,3)8-5-4-6-9(11)7-8/h14-17,21H,2-13,18H2,1H3;4-7,11H,1-3H3
InChIKeyGKLRFHGRYFAUFL-UHFFFAOYSA-N
MW456.71 g/mol
LogP9.16
Rot. Bonds14

About 3-tert-butylphenol;4-tetradecoxyphenol

3-tert-butylphenol;4-tetradecoxyphenol (PubChem CID 70365154) has the molecular formula C30H48O3 and a molecular weight of 456.71 g/mol. Its IUPAC name is 3-tert-butylphenol;4-tetradecoxyphenol.

Molecular Properties

Compound Name3-tert-butylphenol;4-tetradecoxyphenol
PubChem CID70365154
Molecular FormulaC30H48O3
Molecular Weight456.71 g/mol
Exact Mass456.36
IUPAC Name3-tert-butylphenol;4-tetradecoxyphenol
SMILESCC(C)(C)c1cccc(O)c1.CCCCCCCCCCCCCCOc1ccc(O)cc1
InChIInChI=1S/C20H34O2.C10H14O/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-22-20-16-14-19(21)15-17-20;1-10(2,3)8-5-4-6-9(11)7-8/h14-17,21H,2-13,18H2,1H3;4-7,11H,1-3H3
InChIKeyGKLRFHGRYFAUFL-UHFFFAOYSA-N
XLogP9.16
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.71
LogP ≤ 59.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methylphenol;4-tetradecoxyphenol
CID 70365130
4-[(4-hexoxyphenyl)-(4-hydroxyphenyl)-phenylmethyl]phenol
CID 139680457
3-dodecoxyphenol
CID 15719132
3-chlorophenol;4-tetradecoxyphenol
CID 70365139
4-octadecoxyphenol
CID 22179059
4-tert-butylphenol;pentoxybenzene
CID 161478542
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
formic acid;3-hexoxyphenol
CID 174800460
1,4-dibutoxybenzene;phenol
CID 174756360
1-heptoxy-4-[(4-heptoxyphenyl)-diphenylmethyl]benzene
CID 118498507
4-hexoxybenzene-1,2-diol
CID 23459322

Frequently Asked Questions

What is the IUPAC name of 3-tert-butylphenol;4-tetradecoxyphenol?
The IUPAC name of 3-tert-butylphenol;4-tetradecoxyphenol (CID 70365154) is 3-tert-butylphenol;4-tetradecoxyphenol.
What is the SMILES notation for 3-tert-butylphenol;4-tetradecoxyphenol?
The canonical SMILES for 3-tert-butylphenol;4-tetradecoxyphenol is CC(C)(C)c1cccc(O)c1.CCCCCCCCCCCCCCOc1ccc(O)cc1.
What is the InChIKey of 3-tert-butylphenol;4-tetradecoxyphenol?
The InChIKey is GKLRFHGRYFAUFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O2.C10H14O/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-22-20-16-14-19(21)15-17-20;1-10(2,3)8-5-4-6-9(11)7-8/h14-17,21H,2-13,18H2,1H3;4-7,11H,1-3H3.
What are the key properties of 3-tert-butylphenol;4-tetradecoxyphenol?
3-tert-butylphenol;4-tetradecoxyphenol has a molecular weight of 456.71 g/mol, XLogP of 9.16, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylphenol;4-tetradecoxyphenol is sourced from PubChem (CID 70365154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).