8-isocyano-8-propyl-1,4-dioxaspiro[4.5]decane

C12H19NO2 — CID 88867101

IUPAC8-isocyano-8-propyl-1,4-dioxaspiro[4.5]decane
SMILES[C-]#[N+]C1(CCC)CCC2(CC1)OCCO2
InChIInChI=1S/C12H19NO2/c1-3-4-11(13-2)5-7-12(8-6-11)14-9-10-15-12/h3-10H2,1H3
InChIKeyHSHVTJJPDMVYBZ-UHFFFAOYSA-N
MW209.29 g/mol
LogP2.76
Rot. Bonds2

About 8-isocyano-8-propyl-1,4-dioxaspiro[4.5]decane

8-isocyano-8-propyl-1,4-dioxaspiro[4.5]decane (PubChem CID 88867101) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is 8-isocyano-8-propyl-1,4-dioxaspiro[4.5]decane.

Molecular Properties

Compound Name8-isocyano-8-propyl-1,4-dioxaspiro[4.5]decane
PubChem CID88867101
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name8-isocyano-8-propyl-1,4-dioxaspiro[4.5]decane
SMILES[C-]#[N+]C1(CCC)CCC2(CC1)OCCO2
InChIInChI=1S/C12H19NO2/c1-3-4-11(13-2)5-7-12(8-6-11)14-9-10-15-12/h3-10H2,1H3
InChIKeyHSHVTJJPDMVYBZ-UHFFFAOYSA-N
XLogP2.76
TPSA22.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-isocyano-8-propyl-1,4-dioxaspiro[4.5]decane?
The IUPAC name of 8-isocyano-8-propyl-1,4-dioxaspiro[4.5]decane (CID 88867101) is 8-isocyano-8-propyl-1,4-dioxaspiro[4.5]decane.
What is the SMILES notation for 8-isocyano-8-propyl-1,4-dioxaspiro[4.5]decane?
The canonical SMILES for 8-isocyano-8-propyl-1,4-dioxaspiro[4.5]decane is [C-]#[N+]C1(CCC)CCC2(CC1)OCCO2.
What is the InChIKey of 8-isocyano-8-propyl-1,4-dioxaspiro[4.5]decane?
The InChIKey is HSHVTJJPDMVYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2/c1-3-4-11(13-2)5-7-12(8-6-11)14-9-10-15-12/h3-10H2,1H3.
What are the key properties of 8-isocyano-8-propyl-1,4-dioxaspiro[4.5]decane?
8-isocyano-8-propyl-1,4-dioxaspiro[4.5]decane has a molecular weight of 209.29 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-isocyano-8-propyl-1,4-dioxaspiro[4.5]decane is sourced from PubChem (CID 88867101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).