(3S)-3-but-2-ynyl-1,4-dioxaspiro[4.5]decane

C12H18O2 — CID 146162668

IUPAC(3S)-3-but-2-ynyl-1,4-dioxaspiro[4.5]decane
SMILESCC#CC[C@H]1COC2(CCCCC2)O1
InChIInChI=1S/C12H18O2/c1-2-3-7-11-10-13-12(14-11)8-5-4-6-9-12/h11H,4-10H2,1H3/t11-/m0/s1
InChIKeyROJGOTCSPJGHOI-NSHDSACASA-N
MW194.27 g/mol
LogP2.48
Rot. Bonds1

About (3S)-3-but-2-ynyl-1,4-dioxaspiro[4.5]decane

(3S)-3-but-2-ynyl-1,4-dioxaspiro[4.5]decane (PubChem CID 146162668) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (3S)-3-but-2-ynyl-1,4-dioxaspiro[4.5]decane.

Molecular Properties

Compound Name(3S)-3-but-2-ynyl-1,4-dioxaspiro[4.5]decane
PubChem CID146162668
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(3S)-3-but-2-ynyl-1,4-dioxaspiro[4.5]decane
SMILESCC#CC[C@H]1COC2(CCCCC2)O1
InChIInChI=1S/C12H18O2/c1-2-3-7-11-10-13-12(14-11)8-5-4-6-9-12/h11H,4-10H2,1H3/t11-/m0/s1
InChIKeyROJGOTCSPJGHOI-NSHDSACASA-N
XLogP2.48
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.48
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-but-2-ynyl-1,4-dioxaspiro[4.5]decane?
The IUPAC name of (3S)-3-but-2-ynyl-1,4-dioxaspiro[4.5]decane (CID 146162668) is (3S)-3-but-2-ynyl-1,4-dioxaspiro[4.5]decane.
What is the SMILES notation for (3S)-3-but-2-ynyl-1,4-dioxaspiro[4.5]decane?
The canonical SMILES for (3S)-3-but-2-ynyl-1,4-dioxaspiro[4.5]decane is CC#CC[C@H]1COC2(CCCCC2)O1.
What is the InChIKey of (3S)-3-but-2-ynyl-1,4-dioxaspiro[4.5]decane?
The InChIKey is ROJGOTCSPJGHOI-NSHDSACASA-N. The full InChI is InChI=1S/C12H18O2/c1-2-3-7-11-10-13-12(14-11)8-5-4-6-9-12/h11H,4-10H2,1H3/t11-/m0/s1.
What are the key properties of (3S)-3-but-2-ynyl-1,4-dioxaspiro[4.5]decane?
(3S)-3-but-2-ynyl-1,4-dioxaspiro[4.5]decane has a molecular weight of 194.27 g/mol, XLogP of 2.48, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-but-2-ynyl-1,4-dioxaspiro[4.5]decane is sourced from PubChem (CID 146162668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).