5-[18-(3,5-dihydroxyphenyl)octadecyl]benzene-1,3-diol

C30H46O4 — CID 101039631

IUPAC5-[18-(3,5-dihydroxyphenyl)octadecyl]benzene-1,3-diol
SMILESOc1cc(O)cc(CCCCCCCCCCCCCCCCCCc2cc(O)cc(O)c2)c1
InChIInChI=1S/C30H46O4/c31-27-19-25(20-28(32)23-27)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-26-21-29(33)24-30(34)22-26/h19-24,31-34H,1-18H2
InChIKeyXJZZQJGLKWOCSM-UHFFFAOYSA-N
MW470.69 g/mol
LogP8.54
Rot. Bonds19

About 5-[18-(3,5-dihydroxyphenyl)octadecyl]benzene-1,3-diol

5-[18-(3,5-dihydroxyphenyl)octadecyl]benzene-1,3-diol (PubChem CID 101039631) has the molecular formula C30H46O4 and a molecular weight of 470.69 g/mol. Its IUPAC name is 5-[18-(3,5-dihydroxyphenyl)octadecyl]benzene-1,3-diol.

Molecular Properties

Compound Name5-[18-(3,5-dihydroxyphenyl)octadecyl]benzene-1,3-diol
PubChem CID101039631
Molecular FormulaC30H46O4
Molecular Weight470.69 g/mol
Exact Mass470.34
IUPAC Name5-[18-(3,5-dihydroxyphenyl)octadecyl]benzene-1,3-diol
SMILESOc1cc(O)cc(CCCCCCCCCCCCCCCCCCc2cc(O)cc(O)c2)c1
InChIInChI=1S/C30H46O4/c31-27-19-25(20-28(32)23-27)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-26-21-29(33)24-30(34)22-26/h19-24,31-34H,1-18H2
InChIKeyXJZZQJGLKWOCSM-UHFFFAOYSA-N
XLogP8.54
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.69
LogP ≤ 58.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[6-(3,5-dihydroxyphenyl)hexyl]benzene-1,3-diol
CID 71394044
5-pentacosylbenzene-1,3-diol
CID 159617875
5-icosylbenzene-1,3-diol
CID 15775324
5-(12-phenyldodecyl)benzene-1,3-diol
CID 44575635
CID 175718629
CID 175718629
5-(5,5,5-trideuteriopentyl)benzene-1,3-diol
CID 11286856
5-[(E)-pentadec-8-enyl]benzene-1,3-diol
CID 6916254
5-[(E)-pentadec-10-enyl]benzene-1,3-diol
CID 101304434
5-tridec-8-enylbenzene-1,3-diol
CID 53436336
5-[5-(2-methoxyethoxy)pentyl]benzene-1,3-diol
CID 23313285
3,5-dibutylphenol
CID 15936149
5-propylbenzene-1,3-diol
CID 3083600

Frequently Asked Questions

What is the IUPAC name of 5-[18-(3,5-dihydroxyphenyl)octadecyl]benzene-1,3-diol?
The IUPAC name of 5-[18-(3,5-dihydroxyphenyl)octadecyl]benzene-1,3-diol (CID 101039631) is 5-[18-(3,5-dihydroxyphenyl)octadecyl]benzene-1,3-diol.
What is the SMILES notation for 5-[18-(3,5-dihydroxyphenyl)octadecyl]benzene-1,3-diol?
The canonical SMILES for 5-[18-(3,5-dihydroxyphenyl)octadecyl]benzene-1,3-diol is Oc1cc(O)cc(CCCCCCCCCCCCCCCCCCc2cc(O)cc(O)c2)c1.
What is the InChIKey of 5-[18-(3,5-dihydroxyphenyl)octadecyl]benzene-1,3-diol?
The InChIKey is XJZZQJGLKWOCSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46O4/c31-27-19-25(20-28(32)23-27)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-26-21-29(33)24-30(34)22-26/h19-24,31-34H,1-18H2.
What are the key properties of 5-[18-(3,5-dihydroxyphenyl)octadecyl]benzene-1,3-diol?
5-[18-(3,5-dihydroxyphenyl)octadecyl]benzene-1,3-diol has a molecular weight of 470.69 g/mol, XLogP of 8.54, 19 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[18-(3,5-dihydroxyphenyl)octadecyl]benzene-1,3-diol is sourced from PubChem (CID 101039631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).