2-hexyl-4,7-dioxaspiro[2.4]heptane

C11H20O2 — CID 131851588

IUPAC2-hexyl-4,7-dioxaspiro[2.4]heptane
SMILESCCCCCCC1CC12OCCO2
InChIInChI=1S/C11H20O2/c1-2-3-4-5-6-10-9-11(10)12-7-8-13-11/h10H,2-9H2,1H3
InChIKeyHHAVDROCPMLAGE-UHFFFAOYSA-N
MW184.28 g/mol
LogP2.72
Rot. Bonds5

About 2-hexyl-4,7-dioxaspiro[2.4]heptane

2-hexyl-4,7-dioxaspiro[2.4]heptane (PubChem CID 131851588) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is 2-hexyl-4,7-dioxaspiro[2.4]heptane.

Molecular Properties

Compound Name2-hexyl-4,7-dioxaspiro[2.4]heptane
PubChem CID131851588
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name2-hexyl-4,7-dioxaspiro[2.4]heptane
SMILESCCCCCCC1CC12OCCO2
InChIInChI=1S/C11H20O2/c1-2-3-4-5-6-10-9-11(10)12-7-8-13-11/h10H,2-9H2,1H3
InChIKeyHHAVDROCPMLAGE-UHFFFAOYSA-N
XLogP2.72
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.72
H-Bond Donors ≤ 50
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 2-hexyl-4,7-dioxaspiro[2.4]heptane?
The IUPAC name of 2-hexyl-4,7-dioxaspiro[2.4]heptane (CID 131851588) is 2-hexyl-4,7-dioxaspiro[2.4]heptane.
What is the SMILES notation for 2-hexyl-4,7-dioxaspiro[2.4]heptane?
The canonical SMILES for 2-hexyl-4,7-dioxaspiro[2.4]heptane is CCCCCCC1CC12OCCO2.
What is the InChIKey of 2-hexyl-4,7-dioxaspiro[2.4]heptane?
The InChIKey is HHAVDROCPMLAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-2-3-4-5-6-10-9-11(10)12-7-8-13-11/h10H,2-9H2,1H3.
What are the key properties of 2-hexyl-4,7-dioxaspiro[2.4]heptane?
2-hexyl-4,7-dioxaspiro[2.4]heptane has a molecular weight of 184.28 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-4,7-dioxaspiro[2.4]heptane is sourced from PubChem (CID 131851588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).