1,1'-biphenyl;4-octadecoxyphenol

C36H52O2 — CID 158943857

IUPAC1,1'-biphenyl;4-octadecoxyphenol
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(O)cc1.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H42O2.C12H10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-26-24-20-18-23(25)19-21-24;1-3-7-11(8-4-1)12-9-5-2-6-10-12/h18-21,25H,2-17,22H2,1H3;1-10H
InChIKeyJKOUQYKVTJLXMA-UHFFFAOYSA-N
MW516.81 g/mol
LogP11.39
Rot. Bonds19

About 1,1'-biphenyl;4-octadecoxyphenol

1,1'-biphenyl;4-octadecoxyphenol (PubChem CID 158943857) has the molecular formula C36H52O2 and a molecular weight of 516.81 g/mol. Its IUPAC name is 1,1'-biphenyl;4-octadecoxyphenol.

Molecular Properties

Compound Name1,1'-biphenyl;4-octadecoxyphenol
PubChem CID158943857
Molecular FormulaC36H52O2
Molecular Weight516.81 g/mol
Exact Mass516.40
IUPAC Name1,1'-biphenyl;4-octadecoxyphenol
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(O)cc1.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H42O2.C12H10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-26-24-20-18-23(25)19-21-24;1-3-7-11(8-4-1)12-9-5-2-6-10-12/h18-21,25H,2-17,22H2,1H3;1-10H
InChIKeyJKOUQYKVTJLXMA-UHFFFAOYSA-N
XLogP11.39
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.81
LogP ≤ 511.39
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

1-octoxy-4-[4-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 10700210
4-octadecoxyphenol
CID 22179059
1-pentoxy-4-phenylbenzene
CID 7021155
1,4-dibutoxybenzene;phenol
CID 174756360
4-[(4-hexoxyphenyl)-(4-hydroxyphenyl)-phenylmethyl]phenol
CID 139680457
4-(3-octadecoxyphenyl)phenol
CID 91091323
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
pentoxybenzene;undecane
CID 174778179
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
4-tert-butylphenol;pentoxybenzene
CID 161478542
4-[5-(4-nonoxyphenyl)pyrimidin-2-yl]phenol
CID 137234830
4-[(4-hydroxyphenyl)-(4-octoxyphenyl)methyl]phenol
CID 139680451

Frequently Asked Questions

What is the IUPAC name of 1,1'-biphenyl;4-octadecoxyphenol?
The IUPAC name of 1,1'-biphenyl;4-octadecoxyphenol (CID 158943857) is 1,1'-biphenyl;4-octadecoxyphenol.
What is the SMILES notation for 1,1'-biphenyl;4-octadecoxyphenol?
The canonical SMILES for 1,1'-biphenyl;4-octadecoxyphenol is CCCCCCCCCCCCCCCCCCOc1ccc(O)cc1.c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1,1'-biphenyl;4-octadecoxyphenol?
The InChIKey is JKOUQYKVTJLXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42O2.C12H10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-26-24-20-18-23(25)19-21-24;1-3-7-11(8-4-1)12-9-5-2-6-10-12/h18-21,25H,2-17,22H2,1H3;1-10H.
What are the key properties of 1,1'-biphenyl;4-octadecoxyphenol?
1,1'-biphenyl;4-octadecoxyphenol has a molecular weight of 516.81 g/mol, XLogP of 11.39, 19 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1'-biphenyl;4-octadecoxyphenol is sourced from PubChem (CID 158943857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).