(3S)-3-ethynyl-1,4-dioxaspiro[4.5]decane

C10H14O2 — CID 11344204

IUPAC(3S)-3-ethynyl-1,4-dioxaspiro[4.5]decane
SMILESC#C[C@H]1COC2(CCCCC2)O1
InChIInChI=1S/C10H14O2/c1-2-9-8-11-10(12-9)6-4-3-5-7-10/h1,9H,3-8H2/t9-/m0/s1
InChIKeyFHHMEKXWEIFKKR-VIFPVBQESA-N
MW166.22 g/mol
LogP1.70
Rot. Bonds

About (3S)-3-ethynyl-1,4-dioxaspiro[4.5]decane

(3S)-3-ethynyl-1,4-dioxaspiro[4.5]decane (PubChem CID 11344204) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is (3S)-3-ethynyl-1,4-dioxaspiro[4.5]decane.

Molecular Properties

Compound Name(3S)-3-ethynyl-1,4-dioxaspiro[4.5]decane
PubChem CID11344204
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name(3S)-3-ethynyl-1,4-dioxaspiro[4.5]decane
SMILESC#C[C@H]1COC2(CCCCC2)O1
InChIInChI=1S/C10H14O2/c1-2-9-8-11-10(12-9)6-4-3-5-7-10/h1,9H,3-8H2/t9-/m0/s1
InChIKeyFHHMEKXWEIFKKR-VIFPVBQESA-N
XLogP1.70
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-ethynyl-1,4-dioxaspiro[4.5]decane?
The IUPAC name of (3S)-3-ethynyl-1,4-dioxaspiro[4.5]decane (CID 11344204) is (3S)-3-ethynyl-1,4-dioxaspiro[4.5]decane.
What is the SMILES notation for (3S)-3-ethynyl-1,4-dioxaspiro[4.5]decane?
The canonical SMILES for (3S)-3-ethynyl-1,4-dioxaspiro[4.5]decane is C#C[C@H]1COC2(CCCCC2)O1.
What is the InChIKey of (3S)-3-ethynyl-1,4-dioxaspiro[4.5]decane?
The InChIKey is FHHMEKXWEIFKKR-VIFPVBQESA-N. The full InChI is InChI=1S/C10H14O2/c1-2-9-8-11-10(12-9)6-4-3-5-7-10/h1,9H,3-8H2/t9-/m0/s1.
What are the key properties of (3S)-3-ethynyl-1,4-dioxaspiro[4.5]decane?
(3S)-3-ethynyl-1,4-dioxaspiro[4.5]decane has a molecular weight of 166.22 g/mol, XLogP of 1.70, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-ethynyl-1,4-dioxaspiro[4.5]decane is sourced from PubChem (CID 11344204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).