[4,4-dicyano-4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-methylidenebutyl] acetate

C17H20N2O4 — CID 134348194

IUPAC[4,4-dicyano-4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-methylidenebutyl] acetate
SMILESC=C(COC(C)=O)CC(C#N)(C#N)C1=CCC2(CC1)OCCO2
InChIInChI=1S/C17H20N2O4/c1-13(10-21-14(2)20)9-16(11-18,12-19)15-3-5-17(6-4-15)22-7-8-23-17/h3H,1,4-10H2,2H3
InChIKeyFVCGFJPMMBVMBE-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.38
Rot. Bonds5

About [4,4-dicyano-4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-methylidenebutyl] acetate

[4,4-dicyano-4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-methylidenebutyl] acetate (PubChem CID 134348194) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is [4,4-dicyano-4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-methylidenebutyl] acetate.

Molecular Properties

Compound Name[4,4-dicyano-4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-methylidenebutyl] acetate
PubChem CID134348194
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name[4,4-dicyano-4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-methylidenebutyl] acetate
SMILESC=C(COC(C)=O)CC(C#N)(C#N)C1=CCC2(CC1)OCCO2
InChIInChI=1S/C17H20N2O4/c1-13(10-21-14(2)20)9-16(11-18,12-19)15-3-5-17(6-4-15)22-7-8-23-17/h3H,1,4-10H2,2H3
InChIKeyFVCGFJPMMBVMBE-UHFFFAOYSA-N
XLogP2.38
TPSA92.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4,4-dicyano-4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-methylidenebutyl] acetate?
The IUPAC name of [4,4-dicyano-4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-methylidenebutyl] acetate (CID 134348194) is [4,4-dicyano-4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-methylidenebutyl] acetate.
What is the SMILES notation for [4,4-dicyano-4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-methylidenebutyl] acetate?
The canonical SMILES for [4,4-dicyano-4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-methylidenebutyl] acetate is C=C(COC(C)=O)CC(C#N)(C#N)C1=CCC2(CC1)OCCO2.
What is the InChIKey of [4,4-dicyano-4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-methylidenebutyl] acetate?
The InChIKey is FVCGFJPMMBVMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-13(10-21-14(2)20)9-16(11-18,12-19)15-3-5-17(6-4-15)22-7-8-23-17/h3H,1,4-10H2,2H3.
What are the key properties of [4,4-dicyano-4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-methylidenebutyl] acetate?
[4,4-dicyano-4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-methylidenebutyl] acetate has a molecular weight of 316.36 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4-dicyano-4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-methylidenebutyl] acetate is sourced from PubChem (CID 134348194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).