2-(4-hexadecoxyphenyl)-3-(1-hydroxyethyl)-5,6-dimethylbenzene-1,4-diol

C32H50O4 — CID 20510459

IUPAC2-(4-hexadecoxyphenyl)-3-(1-hydroxyethyl)-5,6-dimethylbenzene-1,4-diol
SMILESCCCCCCCCCCCCCCCCOc1ccc(-c2c(O)c(C)c(C)c(O)c2C(C)O)cc1
InChIInChI=1S/C32H50O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-36-28-21-19-27(20-22-28)30-29(26(4)33)31(34)24(2)25(3)32(30)35/h19-22,26,33-35H,5-18,23H2,1-4H3
InChIKeyXLTFFTNERPWEEX-UHFFFAOYSA-N
MW498.75 g/mol
LogP9.30
Rot. Bonds18

About 2-(4-hexadecoxyphenyl)-3-(1-hydroxyethyl)-5,6-dimethylbenzene-1,4-diol

2-(4-hexadecoxyphenyl)-3-(1-hydroxyethyl)-5,6-dimethylbenzene-1,4-diol (PubChem CID 20510459) has the molecular formula C32H50O4 and a molecular weight of 498.75 g/mol. Its IUPAC name is 2-(4-hexadecoxyphenyl)-3-(1-hydroxyethyl)-5,6-dimethylbenzene-1,4-diol.

Molecular Properties

Compound Name2-(4-hexadecoxyphenyl)-3-(1-hydroxyethyl)-5,6-dimethylbenzene-1,4-diol
PubChem CID20510459
Molecular FormulaC32H50O4
Molecular Weight498.75 g/mol
Exact Mass498.37
IUPAC Name2-(4-hexadecoxyphenyl)-3-(1-hydroxyethyl)-5,6-dimethylbenzene-1,4-diol
SMILESCCCCCCCCCCCCCCCCOc1ccc(-c2c(O)c(C)c(C)c(O)c2C(C)O)cc1
InChIInChI=1S/C32H50O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-36-28-21-19-27(20-22-28)30-29(26(4)33)31(34)24(2)25(3)32(30)35/h19-22,26,33-35H,5-18,23H2,1-4H3
InChIKeyXLTFFTNERPWEEX-UHFFFAOYSA-N
XLogP9.30
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.75
LogP ≤ 59.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-hexadecoxyphenyl)-2-(1-hydroxyethyl)-5-phenylbenzene-1,4-diol
CID 20510455
1-[2-(4-hexadecoxyphenyl)-3,6-dihydroxy-4,5-dimethylphenyl]ethanone
CID 20510465
(1R)-1-(4-nonoxyphenyl)ethanol
CID 78944579
(1R)-1-(4-octoxyphenyl)ethanol
CID 55223040
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
(1R)-1-(4-pentoxyphenyl)ethanol
CID 25324369
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
3,6-bis(4-decoxyphenyl)pyridazine
CID 101171713
4-octadecoxyphenol
CID 22179059
1-(1-butoxyethyl)-4-(4-heptoxyphenyl)benzene
CID 139693505

Frequently Asked Questions

What is the IUPAC name of 2-(4-hexadecoxyphenyl)-3-(1-hydroxyethyl)-5,6-dimethylbenzene-1,4-diol?
The IUPAC name of 2-(4-hexadecoxyphenyl)-3-(1-hydroxyethyl)-5,6-dimethylbenzene-1,4-diol (CID 20510459) is 2-(4-hexadecoxyphenyl)-3-(1-hydroxyethyl)-5,6-dimethylbenzene-1,4-diol.
What is the SMILES notation for 2-(4-hexadecoxyphenyl)-3-(1-hydroxyethyl)-5,6-dimethylbenzene-1,4-diol?
The canonical SMILES for 2-(4-hexadecoxyphenyl)-3-(1-hydroxyethyl)-5,6-dimethylbenzene-1,4-diol is CCCCCCCCCCCCCCCCOc1ccc(-c2c(O)c(C)c(C)c(O)c2C(C)O)cc1.
What is the InChIKey of 2-(4-hexadecoxyphenyl)-3-(1-hydroxyethyl)-5,6-dimethylbenzene-1,4-diol?
The InChIKey is XLTFFTNERPWEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-36-28-21-19-27(20-22-28)30-29(26(4)33)31(34)24(2)25(3)32(30)35/h19-22,26,33-35H,5-18,23H2,1-4H3.
What are the key properties of 2-(4-hexadecoxyphenyl)-3-(1-hydroxyethyl)-5,6-dimethylbenzene-1,4-diol?
2-(4-hexadecoxyphenyl)-3-(1-hydroxyethyl)-5,6-dimethylbenzene-1,4-diol has a molecular weight of 498.75 g/mol, XLogP of 9.30, 18 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hexadecoxyphenyl)-3-(1-hydroxyethyl)-5,6-dimethylbenzene-1,4-diol is sourced from PubChem (CID 20510459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).