4-tert-butyl-3-dodecoxyphenol;4-chloro-3-dodecoxyphenol;3-dodecoxy-4-methoxyphenol;3-dodecoxy-4-methylphenol;3-dodecoxy-5-methylphenol;3-dodecoxy-5-(trifluoromethyl)phenol

C116H192ClF3O13 — CID 159403149

IUPAC4-tert-butyl-3-dodecoxyphenol;4-chloro-3-dodecoxyphenol;3-dodecoxy-4-methoxyphenol;3-dodecoxy-4-methylphenol;3-dodecoxy-5-methylphenol;3-dodecoxy-5-(trifluoromethyl)phenol
SMILESCCCCCCCCCCCCOc1cc(C)cc(O)c1.CCCCCCCCCCCCOc1cc(O)cc(C(F)(F)F)c1.CCCCCCCCCCCCOc1cc(O)ccc1C.CCCCCCCCCCCCOc1cc(O)ccc1C(C)(C)C.CCCCCCCCCCCCOc1cc(O)ccc1Cl.CCCCCCCCCCCCOc1cc(O)ccc1OC
InChIInChI=1S/C22H38O2.C19H29F3O2.C19H32O3.2C19H32O2.C18H29ClO2/c1-5-6-7-8-9-10-11-12-13-14-17-24-21-18-19(23)15-16-20(21)22(2,3)4;1-2-3-4-5-6-7-8-9-10-11-12-24-18-14-16(19(20,21)22)13-17(23)15-18;1-3-4-5-6-7-8-9-10-11-12-15-22-19-16-17(20)13-14-18(19)21-2;1-3-4-5-6-7-8-9-10-11-12-15-21-19-16-18(20)14-13-17(19)2;1-3-4-5-6-7-8-9-10-11-12-13-21-19-15-17(2)14-18(20)16-19;1-2-3-4-5-6-7-8-9-10-11-14-21-18-15-16(20)12-13-17(18)19/h15-16,18,23H,5-14,17H2,1-4H3;13-15,23H,2-12H2,1H3;13-14,16,20H,3-12,15H2,1-2H3;13-14,16,20H,3-12,15H2,1-2H3;14-16,20H,3-13H2,1-2H3;12-13,15,20H,2-11,14H2,1H3
InChIKeyLNPMTJIUVNRLLE-UHFFFAOYSA-N
MW1887.25 g/mol
LogP37.75
Rot. Bonds73

About 4-tert-butyl-3-dodecoxyphenol;4-chloro-3-dodecoxyphenol;3-dodecoxy-4-methoxyphenol;3-dodecoxy-4-methylphenol;3-dodecoxy-5-methylphenol;3-dodecoxy-5-(trifluoromethyl)phenol

4-tert-butyl-3-dodecoxyphenol;4-chloro-3-dodecoxyphenol;3-dodecoxy-4-methoxyphenol;3-dodecoxy-4-methylphenol;3-dodecoxy-5-methylphenol;3-dodecoxy-5-(trifluoromethyl)phenol (PubChem CID 159403149) has the molecular formula C116H192ClF3O13 and a molecular weight of 1887.25 g/mol. Its IUPAC name is 4-tert-butyl-3-dodecoxyphenol;4-chloro-3-dodecoxyphenol;3-dodecoxy-4-methoxyphenol;3-dodecoxy-4-methylphenol;3-dodecoxy-5-methylphenol;3-dodecoxy-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name4-tert-butyl-3-dodecoxyphenol;4-chloro-3-dodecoxyphenol;3-dodecoxy-4-methoxyphenol;3-dodecoxy-4-methylphenol;3-dodecoxy-5-methylphenol;3-dodecoxy-5-(trifluoromethyl)phenol
PubChem CID159403149
Molecular FormulaC116H192ClF3O13
Molecular Weight1887.25 g/mol
Exact Mass1885.40
IUPAC Name4-tert-butyl-3-dodecoxyphenol;4-chloro-3-dodecoxyphenol;3-dodecoxy-4-methoxyphenol;3-dodecoxy-4-methylphenol;3-dodecoxy-5-methylphenol;3-dodecoxy-5-(trifluoromethyl)phenol
SMILESCCCCCCCCCCCCOc1cc(C)cc(O)c1.CCCCCCCCCCCCOc1cc(O)cc(C(F)(F)F)c1.CCCCCCCCCCCCOc1cc(O)ccc1C.CCCCCCCCCCCCOc1cc(O)ccc1C(C)(C)C.CCCCCCCCCCCCOc1cc(O)ccc1Cl.CCCCCCCCCCCCOc1cc(O)ccc1OC
InChIInChI=1S/C22H38O2.C19H29F3O2.C19H32O3.2C19H32O2.C18H29ClO2/c1-5-6-7-8-9-10-11-12-13-14-17-24-21-18-19(23)15-16-20(21)22(2,3)4;1-2-3-4-5-6-7-8-9-10-11-12-24-18-14-16(19(20,21)22)13-17(23)15-18;1-3-4-5-6-7-8-9-10-11-12-15-22-19-16-17(20)13-14-18(19)21-2;1-3-4-5-6-7-8-9-10-11-12-15-21-19-16-18(20)14-13-17(19)2;1-3-4-5-6-7-8-9-10-11-12-13-21-19-15-17(2)14-18(20)16-19;1-2-3-4-5-6-7-8-9-10-11-14-21-18-15-16(20)12-13-17(18)19/h15-16,18,23H,5-14,17H2,1-4H3;13-15,23H,2-12H2,1H3;13-14,16,20H,3-12,15H2,1-2H3;13-14,16,20H,3-12,15H2,1-2H3;14-16,20H,3-13H2,1-2H3;12-13,15,20H,2-11,14H2,1H3
InChIKeyLNPMTJIUVNRLLE-UHFFFAOYSA-N
XLogP37.75
TPSA185.99 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds73
Heavy Atoms133
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001887.25
LogP ≤ 537.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 4-tert-butyl-3-dodecoxyphenol;4-chloro-3-dodecoxyphenol;3-dodecoxy-4-methoxyphenol;3-dodecoxy-4-methylphenol;3-dodecoxy-5-methylphenol;3-dodecoxy-5-(trifluoromethyl)phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-dodecoxyphenol;4-chloro-3-dodecoxyphenol;3-dodecoxy-4-methoxyphenol;3-dodecoxy-4-methylphenol;3-dodecoxy-5-methylphenol;3-dodecoxy-5-(trifluoromethyl)phenol?
The IUPAC name of 4-tert-butyl-3-dodecoxyphenol;4-chloro-3-dodecoxyphenol;3-dodecoxy-4-methoxyphenol;3-dodecoxy-4-methylphenol;3-dodecoxy-5-methylphenol;3-dodecoxy-5-(trifluoromethyl)phenol (CID 159403149) is 4-tert-butyl-3-dodecoxyphenol;4-chloro-3-dodecoxyphenol;3-dodecoxy-4-methoxyphenol;3-dodecoxy-4-methylphenol;3-dodecoxy-5-methylphenol;3-dodecoxy-5-(trifluoromethyl)phenol.
What is the SMILES notation for 4-tert-butyl-3-dodecoxyphenol;4-chloro-3-dodecoxyphenol;3-dodecoxy-4-methoxyphenol;3-dodecoxy-4-methylphenol;3-dodecoxy-5-methylphenol;3-dodecoxy-5-(trifluoromethyl)phenol?
The canonical SMILES for 4-tert-butyl-3-dodecoxyphenol;4-chloro-3-dodecoxyphenol;3-dodecoxy-4-methoxyphenol;3-dodecoxy-4-methylphenol;3-dodecoxy-5-methylphenol;3-dodecoxy-5-(trifluoromethyl)phenol is CCCCCCCCCCCCOc1cc(C)cc(O)c1.CCCCCCCCCCCCOc1cc(O)cc(C(F)(F)F)c1.CCCCCCCCCCCCOc1cc(O)ccc1C.CCCCCCCCCCCCOc1cc(O)ccc1C(C)(C)C.CCCCCCCCCCCCOc1cc(O)ccc1Cl.CCCCCCCCCCCCOc1cc(O)ccc1OC.
What is the InChIKey of 4-tert-butyl-3-dodecoxyphenol;4-chloro-3-dodecoxyphenol;3-dodecoxy-4-methoxyphenol;3-dodecoxy-4-methylphenol;3-dodecoxy-5-methylphenol;3-dodecoxy-5-(trifluoromethyl)phenol?
The InChIKey is LNPMTJIUVNRLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O2.C19H29F3O2.C19H32O3.2C19H32O2.C18H29ClO2/c1-5-6-7-8-9-10-11-12-13-14-17-24-21-18-19(23)15-16-20(21)22(2,3)4;1-2-3-4-5-6-7-8-9-10-11-12-24-18-14-16(19(20,21)22)13-17(23)15-18;1-3-4-5-6-7-8-9-10-11-12-15-22-19-16-17(20)13-14-18(19)21-2;1-3-4-5-6-7-8-9-10-11-12-15-21-19-16-18(20)14-13-17(19)2;1-3-4-5-6-7-8-9-10-11-12-13-21-19-15-17(2)14-18(20)16-19;1-2-3-4-5-6-7-8-9-10-11-14-21-18-15-16(20)12-13-17(18)19/h15-16,18,23H,5-14,17H2,1-4H3;13-15,23H,2-12H2,1H3;13-14,16,20H,3-12,15H2,1-2H3;13-14,16,20H,3-12,15H2,1-2H3;14-16,20H,3-13H2,1-2H3;12-13,15,20H,2-11,14H2,1H3.
What are the key properties of 4-tert-butyl-3-dodecoxyphenol;4-chloro-3-dodecoxyphenol;3-dodecoxy-4-methoxyphenol;3-dodecoxy-4-methylphenol;3-dodecoxy-5-methylphenol;3-dodecoxy-5-(trifluoromethyl)phenol?
4-tert-butyl-3-dodecoxyphenol;4-chloro-3-dodecoxyphenol;3-dodecoxy-4-methoxyphenol;3-dodecoxy-4-methylphenol;3-dodecoxy-5-methylphenol;3-dodecoxy-5-(trifluoromethyl)phenol has a molecular weight of 1887.25 g/mol, XLogP of 37.75, 73 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-dodecoxyphenol;4-chloro-3-dodecoxyphenol;3-dodecoxy-4-methoxyphenol;3-dodecoxy-4-methylphenol;3-dodecoxy-5-methylphenol;3-dodecoxy-5-(trifluoromethyl)phenol is sourced from PubChem (CID 159403149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).