2-butyl-1-oxaspiro[5.5]undec-2-en-4-one

C14H22O2 — CID 21111735

IUPAC2-butyl-1-oxaspiro[5.5]undec-2-en-4-one
SMILESCCCCC1=CC(=O)CC2(CCCCC2)O1
InChIInChI=1S/C14H22O2/c1-2-3-7-13-10-12(15)11-14(16-13)8-5-4-6-9-14/h10H,2-9,11H2,1H3
InChIKeyNEHBIQYPPKXWIE-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.75
Rot. Bonds3

About 2-butyl-1-oxaspiro[5.5]undec-2-en-4-one

2-butyl-1-oxaspiro[5.5]undec-2-en-4-one (PubChem CID 21111735) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 2-butyl-1-oxaspiro[5.5]undec-2-en-4-one.

Molecular Properties

Compound Name2-butyl-1-oxaspiro[5.5]undec-2-en-4-one
PubChem CID21111735
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name2-butyl-1-oxaspiro[5.5]undec-2-en-4-one
SMILESCCCCC1=CC(=O)CC2(CCCCC2)O1
InChIInChI=1S/C14H22O2/c1-2-3-7-13-10-12(15)11-14(16-13)8-5-4-6-9-14/h10H,2-9,11H2,1H3
InChIKeyNEHBIQYPPKXWIE-UHFFFAOYSA-N
XLogP3.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-oxaspiro[5.5]undec-2-en-4-one?
The IUPAC name of 2-butyl-1-oxaspiro[5.5]undec-2-en-4-one (CID 21111735) is 2-butyl-1-oxaspiro[5.5]undec-2-en-4-one.
What is the SMILES notation for 2-butyl-1-oxaspiro[5.5]undec-2-en-4-one?
The canonical SMILES for 2-butyl-1-oxaspiro[5.5]undec-2-en-4-one is CCCCC1=CC(=O)CC2(CCCCC2)O1.
What is the InChIKey of 2-butyl-1-oxaspiro[5.5]undec-2-en-4-one?
The InChIKey is NEHBIQYPPKXWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-2-3-7-13-10-12(15)11-14(16-13)8-5-4-6-9-14/h10H,2-9,11H2,1H3.
What are the key properties of 2-butyl-1-oxaspiro[5.5]undec-2-en-4-one?
2-butyl-1-oxaspiro[5.5]undec-2-en-4-one has a molecular weight of 222.33 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-oxaspiro[5.5]undec-2-en-4-one is sourced from PubChem (CID 21111735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).