4-(2-ethylhexyl)benzene-1,2,3-triol

C14H22O3 — CID 58275156

IUPAC4-(2-ethylhexyl)benzene-1,2,3-triol
SMILESCCCCC(CC)Cc1ccc(O)c(O)c1O
InChIInChI=1S/C14H22O3/c1-3-5-6-10(4-2)9-11-7-8-12(15)14(17)13(11)16/h7-8,10,15-17H,3-6,9H2,1-2H3
InChIKeyDFJAOSAKBFSSGI-UHFFFAOYSA-N
MW238.33 g/mol
LogP3.56
Rot. Bonds6

About 4-(2-ethylhexyl)benzene-1,2,3-triol

4-(2-ethylhexyl)benzene-1,2,3-triol (PubChem CID 58275156) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is 4-(2-ethylhexyl)benzene-1,2,3-triol.

Molecular Properties

Compound Name4-(2-ethylhexyl)benzene-1,2,3-triol
PubChem CID58275156
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name4-(2-ethylhexyl)benzene-1,2,3-triol
SMILESCCCCC(CC)Cc1ccc(O)c(O)c1O
InChIInChI=1S/C14H22O3/c1-3-5-6-10(4-2)9-11-7-8-12(15)14(17)13(11)16/h7-8,10,15-17H,3-6,9H2,1-2H3
InChIKeyDFJAOSAKBFSSGI-UHFFFAOYSA-N
XLogP3.56
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-(2-ethylhexyl)-4-[4-(4-hydroxyphenyl)phenyl]phenol
CID 68964957
4-(3-ethylheptyl)-3-(2-ethylhexyl)-2-methoxyphenol
CID 123669477
bis(2-ethylhexyl) 2-[(2,3-dihydroxyphenyl)methyl]propanedioate
CID 66702448
1-(2-ethylhexyl)-2-methylbenzene
CID 54294773
2,4-bis(2-ethylhexyl)benzene-1,3-dicarboxylate
CID 22020305
1-(2-ethylhexyl)-2,4-difluorobenzene;titanium
CID 174433926
1-(2-ethylhexyl)-2-methoxybenzene
CID 160716483
2-(2-ethylhexyl)benzene-1,4-diamine
CID 151075320
1,5-bis(2-ethylhexyl)-3,7-dimethylnaphthalene
CID 123773607
2-[2-(2-ethylhexyl)phenyl]oxirane
CID 174317982
4-[(heptan-2-ylamino)methyl]benzene-1,2,3-triol
CID 103953106
1,2-bis(2-ethylhexyl)-3-nonylbenzene
CID 91541157

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylhexyl)benzene-1,2,3-triol?
The IUPAC name of 4-(2-ethylhexyl)benzene-1,2,3-triol (CID 58275156) is 4-(2-ethylhexyl)benzene-1,2,3-triol.
What is the SMILES notation for 4-(2-ethylhexyl)benzene-1,2,3-triol?
The canonical SMILES for 4-(2-ethylhexyl)benzene-1,2,3-triol is CCCCC(CC)Cc1ccc(O)c(O)c1O.
What is the InChIKey of 4-(2-ethylhexyl)benzene-1,2,3-triol?
The InChIKey is DFJAOSAKBFSSGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-3-5-6-10(4-2)9-11-7-8-12(15)14(17)13(11)16/h7-8,10,15-17H,3-6,9H2,1-2H3.
What are the key properties of 4-(2-ethylhexyl)benzene-1,2,3-triol?
4-(2-ethylhexyl)benzene-1,2,3-triol has a molecular weight of 238.33 g/mol, XLogP of 3.56, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylhexyl)benzene-1,2,3-triol is sourced from PubChem (CID 58275156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).