9-[7-(5-oxooxolan-2-yl)heptyl]-1-oxaspiro[4.4]nonan-2-one

C19H30O4 — CID 57286837

IUPAC9-[7-(5-oxooxolan-2-yl)heptyl]-1-oxaspiro[4.4]nonan-2-one
SMILESO=C1CCC(CCCCCCCC2CCCC23CCC(=O)O3)O1
InChIInChI=1S/C19H30O4/c20-17-11-10-16(22-17)9-5-3-1-2-4-7-15-8-6-13-19(15)14-12-18(21)23-19/h15-16H,1-14H2
InChIKeyCSVMKZCEAQNJHI-UHFFFAOYSA-N
MW322.45 g/mol
LogP4.30
Rot. Bonds8

About 9-[7-(5-oxooxolan-2-yl)heptyl]-1-oxaspiro[4.4]nonan-2-one

9-[7-(5-oxooxolan-2-yl)heptyl]-1-oxaspiro[4.4]nonan-2-one (PubChem CID 57286837) has the molecular formula C19H30O4 and a molecular weight of 322.45 g/mol. Its IUPAC name is 9-[7-(5-oxooxolan-2-yl)heptyl]-1-oxaspiro[4.4]nonan-2-one.

Molecular Properties

Compound Name9-[7-(5-oxooxolan-2-yl)heptyl]-1-oxaspiro[4.4]nonan-2-one
PubChem CID57286837
Molecular FormulaC19H30O4
Molecular Weight322.45 g/mol
Exact Mass322.21
IUPAC Name9-[7-(5-oxooxolan-2-yl)heptyl]-1-oxaspiro[4.4]nonan-2-one
SMILESO=C1CCC(CCCCCCCC2CCCC23CCC(=O)O3)O1
InChIInChI=1S/C19H30O4/c20-17-11-10-16(22-17)9-5-3-1-2-4-7-15-8-6-13-19(15)14-12-18(21)23-19/h15-16H,1-14H2
InChIKeyCSVMKZCEAQNJHI-UHFFFAOYSA-N
XLogP4.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[7-(5-oxooxolan-2-yl)heptyl]-1-oxaspiro[4.4]nonan-2-one?
The IUPAC name of 9-[7-(5-oxooxolan-2-yl)heptyl]-1-oxaspiro[4.4]nonan-2-one (CID 57286837) is 9-[7-(5-oxooxolan-2-yl)heptyl]-1-oxaspiro[4.4]nonan-2-one.
What is the SMILES notation for 9-[7-(5-oxooxolan-2-yl)heptyl]-1-oxaspiro[4.4]nonan-2-one?
The canonical SMILES for 9-[7-(5-oxooxolan-2-yl)heptyl]-1-oxaspiro[4.4]nonan-2-one is O=C1CCC(CCCCCCCC2CCCC23CCC(=O)O3)O1.
What is the InChIKey of 9-[7-(5-oxooxolan-2-yl)heptyl]-1-oxaspiro[4.4]nonan-2-one?
The InChIKey is CSVMKZCEAQNJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O4/c20-17-11-10-16(22-17)9-5-3-1-2-4-7-15-8-6-13-19(15)14-12-18(21)23-19/h15-16H,1-14H2.
What are the key properties of 9-[7-(5-oxooxolan-2-yl)heptyl]-1-oxaspiro[4.4]nonan-2-one?
9-[7-(5-oxooxolan-2-yl)heptyl]-1-oxaspiro[4.4]nonan-2-one has a molecular weight of 322.45 g/mol, XLogP of 4.30, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[7-(5-oxooxolan-2-yl)heptyl]-1-oxaspiro[4.4]nonan-2-one is sourced from PubChem (CID 57286837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).