4-(2,6-dihydroxy-4-pentylphenyl)-5-(2-hydroxypropan-2-yl)-2-methylbenzene-1,3-diol

C21H28O5 — CID 169442102

IUPAC4-(2,6-dihydroxy-4-pentylphenyl)-5-(2-hydroxypropan-2-yl)-2-methylbenzene-1,3-diol
SMILESCCCCCc1cc(O)c(-c2c(C(C)(C)O)cc(O)c(C)c2O)c(O)c1
InChIInChI=1S/C21H28O5/c1-5-6-7-8-13-9-16(23)19(17(24)10-13)18-14(21(3,4)26)11-15(22)12(2)20(18)25/h9-11,22-26H,5-8H2,1-4H3
InChIKeyKQJWMNAWCUHVTN-UHFFFAOYSA-N
MW360.45 g/mol
LogP4.44
Rot. Bonds6

About 4-(2,6-dihydroxy-4-pentylphenyl)-5-(2-hydroxypropan-2-yl)-2-methylbenzene-1,3-diol

4-(2,6-dihydroxy-4-pentylphenyl)-5-(2-hydroxypropan-2-yl)-2-methylbenzene-1,3-diol (PubChem CID 169442102) has the molecular formula C21H28O5 and a molecular weight of 360.45 g/mol. Its IUPAC name is 4-(2,6-dihydroxy-4-pentylphenyl)-5-(2-hydroxypropan-2-yl)-2-methylbenzene-1,3-diol.

Molecular Properties

Compound Name4-(2,6-dihydroxy-4-pentylphenyl)-5-(2-hydroxypropan-2-yl)-2-methylbenzene-1,3-diol
PubChem CID169442102
Molecular FormulaC21H28O5
Molecular Weight360.45 g/mol
Exact Mass360.19
IUPAC Name4-(2,6-dihydroxy-4-pentylphenyl)-5-(2-hydroxypropan-2-yl)-2-methylbenzene-1,3-diol
SMILESCCCCCc1cc(O)c(-c2c(C(C)(C)O)cc(O)c(C)c2O)c(O)c1
InChIInChI=1S/C21H28O5/c1-5-6-7-8-13-9-16(23)19(17(24)10-13)18-14(21(3,4)26)11-15(22)12(2)20(18)25/h9-11,22-26H,5-8H2,1-4H3
InChIKeyKQJWMNAWCUHVTN-UHFFFAOYSA-N
XLogP4.44
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 54.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-hexylbenzene-1,2,3-triol
CID 54026211
2-decyl-5-nonylbenzene-1,3-diol
CID 174774661
2,6-dimethyl-4-pentylphenol
CID 22625507
4-hexatriacontyl-2,6-dimethylphenol
CID 71335537
2,6-dimethyl-4-octadecylphenol
CID 66619575
3,5-dibutyl-2-methylphenol
CID 10285910
2-methyl-5-[(Z)-tridec-8-enyl]benzene-1,3-diol
CID 6440454
4-butyl-2,6-ditert-butylphenol
CID 158079570
2-[2-(2,6-dimethoxy-4-pentylphenyl)-4-methylphenyl](1,3-13C2)propan-2-ol
CID 171600725
2-(2-tert-butylpyrazol-3-yl)-5-pentylbenzene-1,3-diol
CID 162346442
4-butyl-2,6-ditert-butylphenol;2-tert-butyl-4-dodecylphenol
CID 22360099
2-tert-butyl-4-pentylphenol
CID 19933254

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dihydroxy-4-pentylphenyl)-5-(2-hydroxypropan-2-yl)-2-methylbenzene-1,3-diol?
The IUPAC name of 4-(2,6-dihydroxy-4-pentylphenyl)-5-(2-hydroxypropan-2-yl)-2-methylbenzene-1,3-diol (CID 169442102) is 4-(2,6-dihydroxy-4-pentylphenyl)-5-(2-hydroxypropan-2-yl)-2-methylbenzene-1,3-diol.
What is the SMILES notation for 4-(2,6-dihydroxy-4-pentylphenyl)-5-(2-hydroxypropan-2-yl)-2-methylbenzene-1,3-diol?
The canonical SMILES for 4-(2,6-dihydroxy-4-pentylphenyl)-5-(2-hydroxypropan-2-yl)-2-methylbenzene-1,3-diol is CCCCCc1cc(O)c(-c2c(C(C)(C)O)cc(O)c(C)c2O)c(O)c1.
What is the InChIKey of 4-(2,6-dihydroxy-4-pentylphenyl)-5-(2-hydroxypropan-2-yl)-2-methylbenzene-1,3-diol?
The InChIKey is KQJWMNAWCUHVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O5/c1-5-6-7-8-13-9-16(23)19(17(24)10-13)18-14(21(3,4)26)11-15(22)12(2)20(18)25/h9-11,22-26H,5-8H2,1-4H3.
What are the key properties of 4-(2,6-dihydroxy-4-pentylphenyl)-5-(2-hydroxypropan-2-yl)-2-methylbenzene-1,3-diol?
4-(2,6-dihydroxy-4-pentylphenyl)-5-(2-hydroxypropan-2-yl)-2-methylbenzene-1,3-diol has a molecular weight of 360.45 g/mol, XLogP of 4.44, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dihydroxy-4-pentylphenyl)-5-(2-hydroxypropan-2-yl)-2-methylbenzene-1,3-diol is sourced from PubChem (CID 169442102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).