4-[3-(4-hydroxyphenyl)octadecan-3-yl]phenol

C30H46O2 — CID 139639448

IUPAC4-[3-(4-hydroxyphenyl)octadecan-3-yl]phenol
SMILESCCCCCCCCCCCCCCCC(CC)(c1ccc(O)cc1)c1ccc(O)cc1
InChIInChI=1S/C30H46O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-25-30(4-2,26-17-21-28(31)22-18-26)27-19-23-29(32)24-20-27/h17-24,31-32H,3-16,25H2,1-2H3
InChIKeySVKZZZATJVVIFT-UHFFFAOYSA-N
MW438.70 g/mol
LogP9.28
Rot. Bonds17

About 4-[3-(4-hydroxyphenyl)octadecan-3-yl]phenol

4-[3-(4-hydroxyphenyl)octadecan-3-yl]phenol (PubChem CID 139639448) has the molecular formula C30H46O2 and a molecular weight of 438.70 g/mol. Its IUPAC name is 4-[3-(4-hydroxyphenyl)octadecan-3-yl]phenol.

Molecular Properties

Compound Name4-[3-(4-hydroxyphenyl)octadecan-3-yl]phenol
PubChem CID139639448
Molecular FormulaC30H46O2
Molecular Weight438.70 g/mol
Exact Mass438.35
IUPAC Name4-[3-(4-hydroxyphenyl)octadecan-3-yl]phenol
SMILESCCCCCCCCCCCCCCCC(CC)(c1ccc(O)cc1)c1ccc(O)cc1
InChIInChI=1S/C30H46O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-25-30(4-2,26-17-21-28(31)22-18-26)27-19-23-29(32)24-20-27/h17-24,31-32H,3-16,25H2,1-2H3
InChIKeySVKZZZATJVVIFT-UHFFFAOYSA-N
XLogP9.28
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.70
LogP ≤ 59.28
H-Bond Donors ≤ 52
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-bis(4-hydroxyphenyl)heptadecanoic acid
CID 68655548
4-[1-hydroxy-1-(4-hydroxyphenyl)hexyl]phenol
CID 176549598
4-[1-(4-hydroxyphenyl)-1-[4-[3-(4-hydroxyphenyl)hexan-3-yl]phenyl]ethyl]phenol
CID 139838357
4-(2-hydroxyheptan-2-yl)phenol
CID 83075318
4-[1-chloro-1-(4-hydroxyphenyl)hexyl]phenol
CID 142671500
2-tert-butyl-4-[3-(3-tert-butyl-4-hydroxyphenyl)octan-3-yl]phenol
CID 139824967
4-[1,1,1,2,2,3-hexafluoro-3,5-bis(4-hydroxyphenyl)decan-5-yl]phenol
CID 118156756
4-(2-phenyloctan-2-yl)phenol
CID 174541966
4-[4-[3-[4-(4-aminophenoxy)phenyl]decan-3-yl]phenoxy]aniline
CID 19913250
2-[4-[3-[4-(2-hydroxyethoxy)phenyl]octan-3-yl]phenoxy]ethanol
CID 139831972
15-phenylnonacosan-15-ylbenzene
CID 141310981
acetaldehyde;4-(2-methylheptan-2-yl)phenol
CID 87674929

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-hydroxyphenyl)octadecan-3-yl]phenol?
The IUPAC name of 4-[3-(4-hydroxyphenyl)octadecan-3-yl]phenol (CID 139639448) is 4-[3-(4-hydroxyphenyl)octadecan-3-yl]phenol.
What is the SMILES notation for 4-[3-(4-hydroxyphenyl)octadecan-3-yl]phenol?
The canonical SMILES for 4-[3-(4-hydroxyphenyl)octadecan-3-yl]phenol is CCCCCCCCCCCCCCCC(CC)(c1ccc(O)cc1)c1ccc(O)cc1.
What is the InChIKey of 4-[3-(4-hydroxyphenyl)octadecan-3-yl]phenol?
The InChIKey is SVKZZZATJVVIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-25-30(4-2,26-17-21-28(31)22-18-26)27-19-23-29(32)24-20-27/h17-24,31-32H,3-16,25H2,1-2H3.
What are the key properties of 4-[3-(4-hydroxyphenyl)octadecan-3-yl]phenol?
4-[3-(4-hydroxyphenyl)octadecan-3-yl]phenol has a molecular weight of 438.70 g/mol, XLogP of 9.28, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-hydroxyphenyl)octadecan-3-yl]phenol is sourced from PubChem (CID 139639448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).