butyl 8-(fluoromethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate

C14H23FO4 — CID 118448629

IUPACbutyl 8-(fluoromethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate
SMILESCCCCOC(=O)C1(CF)CCC2(CC1)OCCO2
InChIInChI=1S/C14H23FO4/c1-2-3-8-17-12(16)13(11-15)4-6-14(7-5-13)18-9-10-19-14/h2-11H2,1H3
InChIKeyAOYPEPVCGMYHGJ-UHFFFAOYSA-N
MW274.33 g/mol
LogP2.60
Rot. Bonds5

About butyl 8-(fluoromethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate

butyl 8-(fluoromethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate (PubChem CID 118448629) has the molecular formula C14H23FO4 and a molecular weight of 274.33 g/mol. Its IUPAC name is butyl 8-(fluoromethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Namebutyl 8-(fluoromethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate
PubChem CID118448629
Molecular FormulaC14H23FO4
Molecular Weight274.33 g/mol
Exact Mass274.16
IUPAC Namebutyl 8-(fluoromethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate
SMILESCCCCOC(=O)C1(CF)CCC2(CC1)OCCO2
InChIInChI=1S/C14H23FO4/c1-2-3-8-17-12(16)13(11-15)4-6-14(7-5-13)18-9-10-19-14/h2-11H2,1H3
InChIKeyAOYPEPVCGMYHGJ-UHFFFAOYSA-N
XLogP2.60
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.33
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze butyl 8-(fluoromethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate 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 butyl 8-(fluoromethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate?
The IUPAC name of butyl 8-(fluoromethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate (CID 118448629) is butyl 8-(fluoromethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for butyl 8-(fluoromethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for butyl 8-(fluoromethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate is CCCCOC(=O)C1(CF)CCC2(CC1)OCCO2.
What is the InChIKey of butyl 8-(fluoromethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate?
The InChIKey is AOYPEPVCGMYHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23FO4/c1-2-3-8-17-12(16)13(11-15)4-6-14(7-5-13)18-9-10-19-14/h2-11H2,1H3.
What are the key properties of butyl 8-(fluoromethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate?
butyl 8-(fluoromethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate has a molecular weight of 274.33 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 8-(fluoromethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 118448629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).