4-hexan-2-ylbenzene-1,2-diol

C12H18O2 — CID 14595150

IUPAC4-hexan-2-ylbenzene-1,2-diol
SMILESCCCCC(C)c1ccc(O)c(O)c1
InChIInChI=1S/C12H18O2/c1-3-4-5-9(2)10-6-7-11(13)12(14)8-10/h6-9,13-14H,3-5H2,1-2H3
InChIKeySGTQXCOHPUPTHF-UHFFFAOYSA-N
MW194.27 g/mol
LogP3.39
Rot. Bonds4

About 4-hexan-2-ylbenzene-1,2-diol

4-hexan-2-ylbenzene-1,2-diol (PubChem CID 14595150) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 4-hexan-2-ylbenzene-1,2-diol.

Molecular Properties

Compound Name4-hexan-2-ylbenzene-1,2-diol
PubChem CID14595150
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name4-hexan-2-ylbenzene-1,2-diol
SMILESCCCCC(C)c1ccc(O)c(O)c1
InChIInChI=1S/C12H18O2/c1-3-4-5-9(2)10-6-7-11(13)12(14)8-10/h6-9,13-14H,3-5H2,1-2H3
InChIKeySGTQXCOHPUPTHF-UHFFFAOYSA-N
XLogP3.39
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

4-hexan-2-yl-2-methoxyphenol
CID 10285881
4-hexan-2-ylphenol
CID 12579179
2-methyl-5-pentan-2-ylphenol
CID 130033342
1-hexan-2-yl-4-propan-2-ylbenzene
CID 139769010
4-[(1S)-1-hydroxybutyl]benzene-1,2-diol;4-[(1R)-1-hydroxybutyl]benzene-1,2-diol
CID 162227064
2-bromo-5-pentan-2-ylphenol
CID 21321756
4-[1-[hydroxy(propyl)amino]propan-2-yl]benzene-1,2-diol
CID 87917729
4-[(1R)-1-aminobutyl]benzene-1,2-diol
CID 130624764
2-methyl-5-[(2R)-6-methylheptan-2-yl]phenol
CID 71369401
1-[(2S)-hexan-2-yl]-3-methylbenzene
CID 177146416
(4-hexan-2-ylphenyl)boronic acid
CID 178076965
4-(3,4-dihydroxyphenyl)pentan-2-one
CID 83907699

Frequently Asked Questions

What is the IUPAC name of 4-hexan-2-ylbenzene-1,2-diol?
The IUPAC name of 4-hexan-2-ylbenzene-1,2-diol (CID 14595150) is 4-hexan-2-ylbenzene-1,2-diol.
What is the SMILES notation for 4-hexan-2-ylbenzene-1,2-diol?
The canonical SMILES for 4-hexan-2-ylbenzene-1,2-diol is CCCCC(C)c1ccc(O)c(O)c1.
What is the InChIKey of 4-hexan-2-ylbenzene-1,2-diol?
The InChIKey is SGTQXCOHPUPTHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-3-4-5-9(2)10-6-7-11(13)12(14)8-10/h6-9,13-14H,3-5H2,1-2H3.
What are the key properties of 4-hexan-2-ylbenzene-1,2-diol?
4-hexan-2-ylbenzene-1,2-diol has a molecular weight of 194.27 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexan-2-ylbenzene-1,2-diol is sourced from PubChem (CID 14595150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).