[5-(1-adamantyl)-2-[2-(4-ethylphenoxy)ethoxy]-3-(hydroxymethyl)phenyl]methanol

C28H36O4 — CID 134286316

IUPAC[5-(1-adamantyl)-2-[2-(4-ethylphenoxy)ethoxy]-3-(hydroxymethyl)phenyl]methanol
SMILESCCc1ccc(OCCOc2c(CO)cc(C34CC5CC(CC(C5)C3)C4)cc2CO)cc1
InChIInChI=1S/C28H36O4/c1-2-19-3-5-26(6-4-19)31-7-8-32-27-23(17-29)12-25(13-24(27)18-30)28-14-20-9-21(15-28)11-22(10-20)16-28/h3-6,12-13,20-22,29-30H,2,7-11,14-18H2,1H3
InChIKeyUPUXKWAVYGNGTE-UHFFFAOYSA-N
MW436.59 g/mol
LogP5.16
Rot. Bonds9

About [5-(1-adamantyl)-2-[2-(4-ethylphenoxy)ethoxy]-3-(hydroxymethyl)phenyl]methanol

[5-(1-adamantyl)-2-[2-(4-ethylphenoxy)ethoxy]-3-(hydroxymethyl)phenyl]methanol (PubChem CID 134286316) has the molecular formula C28H36O4 and a molecular weight of 436.59 g/mol. Its IUPAC name is [5-(1-adamantyl)-2-[2-(4-ethylphenoxy)ethoxy]-3-(hydroxymethyl)phenyl]methanol.

Molecular Properties

Compound Name[5-(1-adamantyl)-2-[2-(4-ethylphenoxy)ethoxy]-3-(hydroxymethyl)phenyl]methanol
PubChem CID134286316
Molecular FormulaC28H36O4
Molecular Weight436.59 g/mol
Exact Mass436.26
IUPAC Name[5-(1-adamantyl)-2-[2-(4-ethylphenoxy)ethoxy]-3-(hydroxymethyl)phenyl]methanol
SMILESCCc1ccc(OCCOc2c(CO)cc(C34CC5CC(CC(C5)C3)C4)cc2CO)cc1
InChIInChI=1S/C28H36O4/c1-2-19-3-5-26(6-4-19)31-7-8-32-27-23(17-29)12-25(13-24(27)18-30)28-14-20-9-21(15-28)11-22(10-20)16-28/h3-6,12-13,20-22,29-30H,2,7-11,14-18H2,1H3
InChIKeyUPUXKWAVYGNGTE-UHFFFAOYSA-N
XLogP5.16
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.59
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(+)-Licoricidin
CID 480865
Licorisoflavan A
CID 196831
Bisphenol A bis(2-hydroxyethyl)ether
CID 61909
Hispaglabridin B
CID 15228661
Me-344
CID 68026984
2,2-Bis(4-(2,3-dihydroxypropoxy)phenyl)propane
CID 110678
3-(4-(1-(4-(2,3-Epoxypropoxy)phenyl)-1-methylethyl)phenoxy)propane-1,2-diol
CID 150694
(R)-Hispaglabridin B
CID 5318057
Licoricidin [M+H]+
CID 9845260
LG190178
CID 15521397
(2S)-3-{4-[1-ethyl-1-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)propyl]-2-methylphenoxy}propane-1,2-diol
CID 24936209
((3-(sec-Butyl)-4-(decyloxy)phenyl)methanetriyl)tribenzene
CID 129318102

Frequently Asked Questions

What is the IUPAC name of [5-(1-adamantyl)-2-[2-(4-ethylphenoxy)ethoxy]-3-(hydroxymethyl)phenyl]methanol?
The IUPAC name of [5-(1-adamantyl)-2-[2-(4-ethylphenoxy)ethoxy]-3-(hydroxymethyl)phenyl]methanol (CID 134286316) is [5-(1-adamantyl)-2-[2-(4-ethylphenoxy)ethoxy]-3-(hydroxymethyl)phenyl]methanol.
What is the SMILES notation for [5-(1-adamantyl)-2-[2-(4-ethylphenoxy)ethoxy]-3-(hydroxymethyl)phenyl]methanol?
The canonical SMILES for [5-(1-adamantyl)-2-[2-(4-ethylphenoxy)ethoxy]-3-(hydroxymethyl)phenyl]methanol is CCc1ccc(OCCOc2c(CO)cc(C34CC5CC(CC(C5)C3)C4)cc2CO)cc1.
What is the InChIKey of [5-(1-adamantyl)-2-[2-(4-ethylphenoxy)ethoxy]-3-(hydroxymethyl)phenyl]methanol?
The InChIKey is UPUXKWAVYGNGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36O4/c1-2-19-3-5-26(6-4-19)31-7-8-32-27-23(17-29)12-25(13-24(27)18-30)28-14-20-9-21(15-28)11-22(10-20)16-28/h3-6,12-13,20-22,29-30H,2,7-11,14-18H2,1H3.
What are the key properties of [5-(1-adamantyl)-2-[2-(4-ethylphenoxy)ethoxy]-3-(hydroxymethyl)phenyl]methanol?
[5-(1-adamantyl)-2-[2-(4-ethylphenoxy)ethoxy]-3-(hydroxymethyl)phenyl]methanol has a molecular weight of 436.59 g/mol, XLogP of 5.16, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1-adamantyl)-2-[2-(4-ethylphenoxy)ethoxy]-3-(hydroxymethyl)phenyl]methanol is sourced from PubChem (CID 134286316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).