9-pent-4-ynyl-1,4-dioxaspiro[4.4]nonane

C12H18O2 — CID 86056299

IUPAC9-pent-4-ynyl-1,4-dioxaspiro[4.4]nonane
SMILESC#CCCCC1CCCC12OCCO2
InChIInChI=1S/C12H18O2/c1-2-3-4-6-11-7-5-8-12(11)13-9-10-14-12/h1,11H,3-10H2
InChIKeyUUGFSDMEVIVSCM-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.33
Rot. Bonds3

About 9-pent-4-ynyl-1,4-dioxaspiro[4.4]nonane

9-pent-4-ynyl-1,4-dioxaspiro[4.4]nonane (PubChem CID 86056299) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 9-pent-4-ynyl-1,4-dioxaspiro[4.4]nonane.

Molecular Properties

Compound Name9-pent-4-ynyl-1,4-dioxaspiro[4.4]nonane
PubChem CID86056299
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name9-pent-4-ynyl-1,4-dioxaspiro[4.4]nonane
SMILESC#CCCCC1CCCC12OCCO2
InChIInChI=1S/C12H18O2/c1-2-3-4-6-11-7-5-8-12(11)13-9-10-14-12/h1,11H,3-10H2
InChIKeyUUGFSDMEVIVSCM-UHFFFAOYSA-N
XLogP2.33
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 9-pent-4-ynyl-1,4-dioxaspiro[4.4]nonane 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 9-pent-4-ynyl-1,4-dioxaspiro[4.4]nonane?
The IUPAC name of 9-pent-4-ynyl-1,4-dioxaspiro[4.4]nonane (CID 86056299) is 9-pent-4-ynyl-1,4-dioxaspiro[4.4]nonane.
What is the SMILES notation for 9-pent-4-ynyl-1,4-dioxaspiro[4.4]nonane?
The canonical SMILES for 9-pent-4-ynyl-1,4-dioxaspiro[4.4]nonane is C#CCCCC1CCCC12OCCO2.
What is the InChIKey of 9-pent-4-ynyl-1,4-dioxaspiro[4.4]nonane?
The InChIKey is UUGFSDMEVIVSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-2-3-4-6-11-7-5-8-12(11)13-9-10-14-12/h1,11H,3-10H2.
What are the key properties of 9-pent-4-ynyl-1,4-dioxaspiro[4.4]nonane?
9-pent-4-ynyl-1,4-dioxaspiro[4.4]nonane has a molecular weight of 194.27 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-pent-4-ynyl-1,4-dioxaspiro[4.4]nonane is sourced from PubChem (CID 86056299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).