5-pentylbenzene-1,3-diol

C11H16O2 — CID 10377

IUPAC5-pentylbenzene-1,3-diol
SMILESCCCCCc1cc(O)cc(O)c1
InChIInChI=1S/C11H16O2/c1-2-3-4-5-9-6-10(12)8-11(13)7-9/h6-8,12-13H,2-5H2,1H3
InChIKeyIRMPFYJSHJGOPE-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.83
Rot. Bonds4

About 5-pentylbenzene-1,3-diol

5-pentylbenzene-1,3-diol (PubChem CID 10377) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 5-pentylbenzene-1,3-diol.

Molecular Properties

Compound Name5-pentylbenzene-1,3-diol
PubChem CID10377
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name5-pentylbenzene-1,3-diol
SMILESCCCCCc1cc(O)cc(O)c1
InChIInChI=1S/C11H16O2/c1-2-3-4-5-9-6-10(12)8-11(13)7-9/h6-8,12-13H,2-5H2,1H3
InChIKeyIRMPFYJSHJGOPE-UHFFFAOYSA-N
XLogP2.83
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.83
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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Frequently Asked Questions

What is the IUPAC name of 5-pentylbenzene-1,3-diol?
The IUPAC name of 5-pentylbenzene-1,3-diol (CID 10377) is 5-pentylbenzene-1,3-diol.
What is the SMILES notation for 5-pentylbenzene-1,3-diol?
The canonical SMILES for 5-pentylbenzene-1,3-diol is CCCCCc1cc(O)cc(O)c1.
What is the InChIKey of 5-pentylbenzene-1,3-diol?
The InChIKey is IRMPFYJSHJGOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-2-3-4-5-9-6-10(12)8-11(13)7-9/h6-8,12-13H,2-5H2,1H3.
What are the key properties of 5-pentylbenzene-1,3-diol?
5-pentylbenzene-1,3-diol has a molecular weight of 180.25 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pentylbenzene-1,3-diol is sourced from PubChem (CID 10377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).