4-hexylbenzene-1,3-diol

C12H18O2 — CID 3610

💊View drug profile → hexylresorcinol
IUPAC4-hexylbenzene-1,3-diol
SMILESCCCCCCc1ccc(O)cc1O
InChIInChI=1S/C12H18O2/c1-2-3-4-5-6-10-7-8-11(13)9-12(10)14/h7-9,13-14H,2-6H2,1H3
InChIKeyWFJIVOKAWHGMBH-UHFFFAOYSA-N
MW194.27 g/mol
LogP3.22
Rot. Bonds5

About 4-hexylbenzene-1,3-diol

4-hexylbenzene-1,3-diol (PubChem CID 3610) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 4-hexylbenzene-1,3-diol.

Molecular Properties

Compound Name4-hexylbenzene-1,3-diol
PubChem CID3610
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name4-hexylbenzene-1,3-diol
SMILESCCCCCCc1ccc(O)cc1O
InChIInChI=1S/C12H18O2/c1-2-3-4-5-6-10-7-8-11(13)9-12(10)14/h7-9,13-14H,2-6H2,1H3
InChIKeyWFJIVOKAWHGMBH-UHFFFAOYSA-N
XLogP3.22
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Dienestrol
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Cannabidiol
CID 644019
4-Nonylphenol
CID 1752
2,4-Di-tert-butylphenol
CID 7311
4-Tert-octylphenol
CID 8814
2-Ethylphenol
CID 6997
Bis(4-hydroxyphenyl)methane
CID 12111

Frequently Asked Questions

What is the IUPAC name of 4-hexylbenzene-1,3-diol?
The IUPAC name of 4-hexylbenzene-1,3-diol (CID 3610) is 4-hexylbenzene-1,3-diol.
What is the SMILES notation for 4-hexylbenzene-1,3-diol?
The canonical SMILES for 4-hexylbenzene-1,3-diol is CCCCCCc1ccc(O)cc1O.
What is the InChIKey of 4-hexylbenzene-1,3-diol?
The InChIKey is WFJIVOKAWHGMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-2-3-4-5-6-10-7-8-11(13)9-12(10)14/h7-9,13-14H,2-6H2,1H3.
What are the key properties of 4-hexylbenzene-1,3-diol?
4-hexylbenzene-1,3-diol has a molecular weight of 194.27 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexylbenzene-1,3-diol is sourced from PubChem (CID 3610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).