9-pentyl-1,4-dioxaspiro[4.4]nonane

C12H22O2 — CID 13113305

IUPAC9-pentyl-1,4-dioxaspiro[4.4]nonane
SMILESCCCCCC1CCCC12OCCO2
InChIInChI=1S/C12H22O2/c1-2-3-4-6-11-7-5-8-12(11)13-9-10-14-12/h11H,2-10H2,1H3
InChIKeyZBBPBGZPDYTISN-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.11
Rot. Bonds4

About 9-pentyl-1,4-dioxaspiro[4.4]nonane

9-pentyl-1,4-dioxaspiro[4.4]nonane (PubChem CID 13113305) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 9-pentyl-1,4-dioxaspiro[4.4]nonane.

Molecular Properties

Compound Name9-pentyl-1,4-dioxaspiro[4.4]nonane
PubChem CID13113305
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name9-pentyl-1,4-dioxaspiro[4.4]nonane
SMILESCCCCCC1CCCC12OCCO2
InChIInChI=1S/C12H22O2/c1-2-3-4-6-11-7-5-8-12(11)13-9-10-14-12/h11H,2-10H2,1H3
InChIKeyZBBPBGZPDYTISN-UHFFFAOYSA-N
XLogP3.11
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.11
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 9-pentyl-1,4-dioxaspiro[4.4]nonane?
The IUPAC name of 9-pentyl-1,4-dioxaspiro[4.4]nonane (CID 13113305) is 9-pentyl-1,4-dioxaspiro[4.4]nonane.
What is the SMILES notation for 9-pentyl-1,4-dioxaspiro[4.4]nonane?
The canonical SMILES for 9-pentyl-1,4-dioxaspiro[4.4]nonane is CCCCCC1CCCC12OCCO2.
What is the InChIKey of 9-pentyl-1,4-dioxaspiro[4.4]nonane?
The InChIKey is ZBBPBGZPDYTISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-2-3-4-6-11-7-5-8-12(11)13-9-10-14-12/h11H,2-10H2,1H3.
What are the key properties of 9-pentyl-1,4-dioxaspiro[4.4]nonane?
9-pentyl-1,4-dioxaspiro[4.4]nonane has a molecular weight of 198.31 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-pentyl-1,4-dioxaspiro[4.4]nonane is sourced from PubChem (CID 13113305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).