3-hexyloxan-4-ol

C11H22O2 — CID 14738562

IUPAC3-hexyloxan-4-ol
SMILESCCCCCCC1COCCC1O
InChIInChI=1S/C11H22O2/c1-2-3-4-5-6-10-9-13-8-7-11(10)12/h10-12H,2-9H2,1H3
InChIKeyJOOZQRAPDCCQFC-UHFFFAOYSA-N
MW186.29 g/mol
LogP2.35
Rot. Bonds5

About 3-hexyloxan-4-ol

3-hexyloxan-4-ol (PubChem CID 14738562) has the molecular formula C11H22O2 and a molecular weight of 186.29 g/mol. Its IUPAC name is 3-hexyloxan-4-ol.

Molecular Properties

Compound Name3-hexyloxan-4-ol
PubChem CID14738562
Molecular FormulaC11H22O2
Molecular Weight186.29 g/mol
Exact Mass186.16
IUPAC Name3-hexyloxan-4-ol
SMILESCCCCCCC1COCCC1O
InChIInChI=1S/C11H22O2/c1-2-3-4-5-6-10-9-13-8-7-11(10)12/h10-12H,2-9H2,1H3
InChIKeyJOOZQRAPDCCQFC-UHFFFAOYSA-N
XLogP2.35
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.29
LogP ≤ 52.35
H-Bond Donors ≤ 51
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 3-hexyloxan-4-ol?
The IUPAC name of 3-hexyloxan-4-ol (CID 14738562) is 3-hexyloxan-4-ol.
What is the SMILES notation for 3-hexyloxan-4-ol?
The canonical SMILES for 3-hexyloxan-4-ol is CCCCCCC1COCCC1O.
What is the InChIKey of 3-hexyloxan-4-ol?
The InChIKey is JOOZQRAPDCCQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O2/c1-2-3-4-5-6-10-9-13-8-7-11(10)12/h10-12H,2-9H2,1H3.
What are the key properties of 3-hexyloxan-4-ol?
3-hexyloxan-4-ol has a molecular weight of 186.29 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyloxan-4-ol is sourced from PubChem (CID 14738562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).