3-pentyloxan-4-ol

C10H20O2 — CID 71391872

IUPAC3-pentyloxan-4-ol
SMILESCCCCCC1COCCC1O
InChIInChI=1S/C10H20O2/c1-2-3-4-5-9-8-12-7-6-10(9)11/h9-11H,2-8H2,1H3
InChIKeyQEWBTLBXWRNERO-UHFFFAOYSA-N
MW172.27 g/mol
LogP1.96
Rot. Bonds4

About 3-pentyloxan-4-ol

3-pentyloxan-4-ol (PubChem CID 71391872) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is 3-pentyloxan-4-ol.

Molecular Properties

Compound Name3-pentyloxan-4-ol
PubChem CID71391872
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Name3-pentyloxan-4-ol
SMILESCCCCCC1COCCC1O
InChIInChI=1S/C10H20O2/c1-2-3-4-5-9-8-12-7-6-10(9)11/h9-11H,2-8H2,1H3
InChIKeyQEWBTLBXWRNERO-UHFFFAOYSA-N
XLogP1.96
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-pentyloxan-4-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-pentyloxan-4-ol?
The IUPAC name of 3-pentyloxan-4-ol (CID 71391872) is 3-pentyloxan-4-ol.
What is the SMILES notation for 3-pentyloxan-4-ol?
The canonical SMILES for 3-pentyloxan-4-ol is CCCCCC1COCCC1O.
What is the InChIKey of 3-pentyloxan-4-ol?
The InChIKey is QEWBTLBXWRNERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2/c1-2-3-4-5-9-8-12-7-6-10(9)11/h9-11H,2-8H2,1H3.
What are the key properties of 3-pentyloxan-4-ol?
3-pentyloxan-4-ol has a molecular weight of 172.27 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentyloxan-4-ol is sourced from PubChem (CID 71391872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).