2-[(5-methoxy-4-oxaspiro[2.5]octan-7-yl)oxy]-5-prop-1-en-2-ylbenzonitrile

C18H21NO3 — CID 145224267

IUPAC2-[(5-methoxy-4-oxaspiro[2.5]octan-7-yl)oxy]-5-prop-1-en-2-ylbenzonitrile
SMILESC=C(C)c1ccc(OC2CC(OC)OC3(CC3)C2)c(C#N)c1
InChIInChI=1S/C18H21NO3/c1-12(2)13-4-5-16(14(8-13)11-19)21-15-9-17(20-3)22-18(10-15)6-7-18/h4-5,8,15,17H,1,6-7,9-10H2,2-3H3
InChIKeyOMYKRZYQKCRUKA-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.65
Rot. Bonds4

About 2-[(5-methoxy-4-oxaspiro[2.5]octan-7-yl)oxy]-5-prop-1-en-2-ylbenzonitrile

2-[(5-methoxy-4-oxaspiro[2.5]octan-7-yl)oxy]-5-prop-1-en-2-ylbenzonitrile (PubChem CID 145224267) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is 2-[(5-methoxy-4-oxaspiro[2.5]octan-7-yl)oxy]-5-prop-1-en-2-ylbenzonitrile.

Molecular Properties

Compound Name2-[(5-methoxy-4-oxaspiro[2.5]octan-7-yl)oxy]-5-prop-1-en-2-ylbenzonitrile
PubChem CID145224267
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name2-[(5-methoxy-4-oxaspiro[2.5]octan-7-yl)oxy]-5-prop-1-en-2-ylbenzonitrile
SMILESC=C(C)c1ccc(OC2CC(OC)OC3(CC3)C2)c(C#N)c1
InChIInChI=1S/C18H21NO3/c1-12(2)13-4-5-16(14(8-13)11-19)21-15-9-17(20-3)22-18(10-15)6-7-18/h4-5,8,15,17H,1,6-7,9-10H2,2-3H3
InChIKeyOMYKRZYQKCRUKA-UHFFFAOYSA-N
XLogP3.65
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-methoxy-4-oxaspiro[2.5]octan-7-yl)oxy]-5-prop-1-en-2-ylbenzonitrile?
The IUPAC name of 2-[(5-methoxy-4-oxaspiro[2.5]octan-7-yl)oxy]-5-prop-1-en-2-ylbenzonitrile (CID 145224267) is 2-[(5-methoxy-4-oxaspiro[2.5]octan-7-yl)oxy]-5-prop-1-en-2-ylbenzonitrile.
What is the SMILES notation for 2-[(5-methoxy-4-oxaspiro[2.5]octan-7-yl)oxy]-5-prop-1-en-2-ylbenzonitrile?
The canonical SMILES for 2-[(5-methoxy-4-oxaspiro[2.5]octan-7-yl)oxy]-5-prop-1-en-2-ylbenzonitrile is C=C(C)c1ccc(OC2CC(OC)OC3(CC3)C2)c(C#N)c1.
What is the InChIKey of 2-[(5-methoxy-4-oxaspiro[2.5]octan-7-yl)oxy]-5-prop-1-en-2-ylbenzonitrile?
The InChIKey is OMYKRZYQKCRUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3/c1-12(2)13-4-5-16(14(8-13)11-19)21-15-9-17(20-3)22-18(10-15)6-7-18/h4-5,8,15,17H,1,6-7,9-10H2,2-3H3.
What are the key properties of 2-[(5-methoxy-4-oxaspiro[2.5]octan-7-yl)oxy]-5-prop-1-en-2-ylbenzonitrile?
2-[(5-methoxy-4-oxaspiro[2.5]octan-7-yl)oxy]-5-prop-1-en-2-ylbenzonitrile has a molecular weight of 299.37 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methoxy-4-oxaspiro[2.5]octan-7-yl)oxy]-5-prop-1-en-2-ylbenzonitrile is sourced from PubChem (CID 145224267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).