2-(4-methoxybutoxy)spiro[3.3]heptane

C12H22O2 — CID 153330190

IUPAC2-(4-methoxybutoxy)spiro[3.3]heptane
SMILESCOCCCCOC1CC2(CCC2)C1
InChIInChI=1S/C12H22O2/c1-13-7-2-3-8-14-11-9-12(10-11)5-4-6-12/h11H,2-10H2,1H3
InChIKeyQFYYZILVRMQPAY-UHFFFAOYSA-N
MW198.31 g/mol
LogP2.76
Rot. Bonds6

About 2-(4-methoxybutoxy)spiro[3.3]heptane

2-(4-methoxybutoxy)spiro[3.3]heptane (PubChem CID 153330190) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 2-(4-methoxybutoxy)spiro[3.3]heptane.

Molecular Properties

Compound Name2-(4-methoxybutoxy)spiro[3.3]heptane
PubChem CID153330190
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name2-(4-methoxybutoxy)spiro[3.3]heptane
SMILESCOCCCCOC1CC2(CCC2)C1
InChIInChI=1S/C12H22O2/c1-13-7-2-3-8-14-11-9-12(10-11)5-4-6-12/h11H,2-10H2,1H3
InChIKeyQFYYZILVRMQPAY-UHFFFAOYSA-N
XLogP2.76
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.76
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-(4-methoxybutoxy)spiro[3.3]heptane?
The IUPAC name of 2-(4-methoxybutoxy)spiro[3.3]heptane (CID 153330190) is 2-(4-methoxybutoxy)spiro[3.3]heptane.
What is the SMILES notation for 2-(4-methoxybutoxy)spiro[3.3]heptane?
The canonical SMILES for 2-(4-methoxybutoxy)spiro[3.3]heptane is COCCCCOC1CC2(CCC2)C1.
What is the InChIKey of 2-(4-methoxybutoxy)spiro[3.3]heptane?
The InChIKey is QFYYZILVRMQPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-13-7-2-3-8-14-11-9-12(10-11)5-4-6-12/h11H,2-10H2,1H3.
What are the key properties of 2-(4-methoxybutoxy)spiro[3.3]heptane?
2-(4-methoxybutoxy)spiro[3.3]heptane has a molecular weight of 198.31 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxybutoxy)spiro[3.3]heptane is sourced from PubChem (CID 153330190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).