1-ethenyl-8-propan-2-ylspiro[4.4]nonan-4-one

C14H22O — CID 78119246

IUPAC1-ethenyl-8-propan-2-ylspiro[4.4]nonan-4-one
SMILESC=CC1CCC(=O)C12CCC(C(C)C)C2
InChIInChI=1S/C14H22O/c1-4-12-5-6-13(15)14(12)8-7-11(9-14)10(2)3/h4,10-12H,1,5-9H2,2-3H3
InChIKeyCMWWLSRRGWPDKI-UHFFFAOYSA-N
MW206.33 g/mol
LogP3.59
Rot. Bonds2

About 1-ethenyl-8-propan-2-ylspiro[4.4]nonan-4-one

1-ethenyl-8-propan-2-ylspiro[4.4]nonan-4-one (PubChem CID 78119246) has the molecular formula C14H22O and a molecular weight of 206.33 g/mol. Its IUPAC name is 1-ethenyl-8-propan-2-ylspiro[4.4]nonan-4-one.

Molecular Properties

Compound Name1-ethenyl-8-propan-2-ylspiro[4.4]nonan-4-one
PubChem CID78119246
Molecular FormulaC14H22O
Molecular Weight206.33 g/mol
Exact Mass206.17
IUPAC Name1-ethenyl-8-propan-2-ylspiro[4.4]nonan-4-one
SMILESC=CC1CCC(=O)C12CCC(C(C)C)C2
InChIInChI=1S/C14H22O/c1-4-12-5-6-13(15)14(12)8-7-11(9-14)10(2)3/h4,10-12H,1,5-9H2,2-3H3
InChIKeyCMWWLSRRGWPDKI-UHFFFAOYSA-N
XLogP3.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-ethenyl-8-propan-2-ylspiro[4.4]nonan-4-one?
The IUPAC name of 1-ethenyl-8-propan-2-ylspiro[4.4]nonan-4-one (CID 78119246) is 1-ethenyl-8-propan-2-ylspiro[4.4]nonan-4-one.
What is the SMILES notation for 1-ethenyl-8-propan-2-ylspiro[4.4]nonan-4-one?
The canonical SMILES for 1-ethenyl-8-propan-2-ylspiro[4.4]nonan-4-one is C=CC1CCC(=O)C12CCC(C(C)C)C2.
What is the InChIKey of 1-ethenyl-8-propan-2-ylspiro[4.4]nonan-4-one?
The InChIKey is CMWWLSRRGWPDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O/c1-4-12-5-6-13(15)14(12)8-7-11(9-14)10(2)3/h4,10-12H,1,5-9H2,2-3H3.
What are the key properties of 1-ethenyl-8-propan-2-ylspiro[4.4]nonan-4-one?
1-ethenyl-8-propan-2-ylspiro[4.4]nonan-4-one has a molecular weight of 206.33 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-8-propan-2-ylspiro[4.4]nonan-4-one is sourced from PubChem (CID 78119246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).