8-(1-deuteriohept-2-ynylidene)-1,4-dioxaspiro[4.5]decane

C15H22O2 — CID 102573491

IUPAC8-(1-deuteriohept-2-ynylidene)-1,4-dioxaspiro[4.5]decane
SMILES[2H]C(C#CCCCC)=C1CCC2(CC1)OCCO2
InChIInChI=1S/C15H22O2/c1-2-3-4-5-6-7-14-8-10-15(11-9-14)16-12-13-17-15/h7H,2-4,8-13H2,1H3/i7D
InChIKeySFFYRJZAUOXOMC-WHRKIXHSSA-N
MW235.35 g/mol
LogP3.42
Rot. Bonds2

About 8-(1-deuteriohept-2-ynylidene)-1,4-dioxaspiro[4.5]decane

8-(1-deuteriohept-2-ynylidene)-1,4-dioxaspiro[4.5]decane (PubChem CID 102573491) has the molecular formula C15H22O2 and a molecular weight of 235.35 g/mol. Its IUPAC name is 8-(1-deuteriohept-2-ynylidene)-1,4-dioxaspiro[4.5]decane.

Molecular Properties

Compound Name8-(1-deuteriohept-2-ynylidene)-1,4-dioxaspiro[4.5]decane
PubChem CID102573491
Molecular FormulaC15H22O2
Molecular Weight235.35 g/mol
Exact Mass235.17
IUPAC Name8-(1-deuteriohept-2-ynylidene)-1,4-dioxaspiro[4.5]decane
SMILES[2H]C(C#CCCCC)=C1CCC2(CC1)OCCO2
InChIInChI=1S/C15H22O2/c1-2-3-4-5-6-7-14-8-10-15(11-9-14)16-12-13-17-15/h7H,2-4,8-13H2,1H3/i7D
InChIKeySFFYRJZAUOXOMC-WHRKIXHSSA-N
XLogP3.42
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 53.42
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'}

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Frequently Asked Questions

What is the IUPAC name of 8-(1-deuteriohept-2-ynylidene)-1,4-dioxaspiro[4.5]decane?
The IUPAC name of 8-(1-deuteriohept-2-ynylidene)-1,4-dioxaspiro[4.5]decane (CID 102573491) is 8-(1-deuteriohept-2-ynylidene)-1,4-dioxaspiro[4.5]decane.
What is the SMILES notation for 8-(1-deuteriohept-2-ynylidene)-1,4-dioxaspiro[4.5]decane?
The canonical SMILES for 8-(1-deuteriohept-2-ynylidene)-1,4-dioxaspiro[4.5]decane is [2H]C(C#CCCCC)=C1CCC2(CC1)OCCO2.
What is the InChIKey of 8-(1-deuteriohept-2-ynylidene)-1,4-dioxaspiro[4.5]decane?
The InChIKey is SFFYRJZAUOXOMC-WHRKIXHSSA-N. The full InChI is InChI=1S/C15H22O2/c1-2-3-4-5-6-7-14-8-10-15(11-9-14)16-12-13-17-15/h7H,2-4,8-13H2,1H3/i7D.
What are the key properties of 8-(1-deuteriohept-2-ynylidene)-1,4-dioxaspiro[4.5]decane?
8-(1-deuteriohept-2-ynylidene)-1,4-dioxaspiro[4.5]decane has a molecular weight of 235.35 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-deuteriohept-2-ynylidene)-1,4-dioxaspiro[4.5]decane is sourced from PubChem (CID 102573491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).