2-pentyl-1-oxaspiro[4.4]non-2-en-4-one

C13H20O2 — CID 101420339

IUPAC2-pentyl-1-oxaspiro[4.4]non-2-en-4-one
SMILESCCCCCC1=CC(=O)C2(CCCC2)O1
InChIInChI=1S/C13H20O2/c1-2-3-4-7-11-10-12(14)13(15-11)8-5-6-9-13/h10H,2-9H2,1H3
InChIKeyQHPFMEOMYSMFAN-UHFFFAOYSA-N
MW208.30 g/mol
LogP3.36
Rot. Bonds4

About 2-pentyl-1-oxaspiro[4.4]non-2-en-4-one

2-pentyl-1-oxaspiro[4.4]non-2-en-4-one (PubChem CID 101420339) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 2-pentyl-1-oxaspiro[4.4]non-2-en-4-one.

Molecular Properties

Compound Name2-pentyl-1-oxaspiro[4.4]non-2-en-4-one
PubChem CID101420339
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name2-pentyl-1-oxaspiro[4.4]non-2-en-4-one
SMILESCCCCCC1=CC(=O)C2(CCCC2)O1
InChIInChI=1S/C13H20O2/c1-2-3-4-7-11-10-12(14)13(15-11)8-5-6-9-13/h10H,2-9H2,1H3
InChIKeyQHPFMEOMYSMFAN-UHFFFAOYSA-N
XLogP3.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2-Dimethyl-5-pentyl-2,3-dihydro-3-furanone
CID 13333783
2-Methyl-1-oxaspiro[4.5]dec-2-en-4-one
CID 12671964
2,5-Dimethyl-2-(3-oxobutyl)furan-3-one
CID 15273947
2,5-Dimethyl-2-pent-4-enylfuran-3-one
CID 85974375
2-Cyclohexyl-1-oxaspiro[4.4]non-2-en-4-one
CID 101420342
2-Hex-5-enyl-2,5-dimethylfuran-3-one
CID 145994768
2-(5-Iodopentyl)-2,5-dimethylfuran-3-one
CID 145998046
4-Butoxy-2-butyl-2-ethyl-5-methylfuran-3-one
CID 21465759
5-Pentyl-2,2-bis(prop-2-enyl)furan-3-one
CID 70002140
(Z)-1,3-dicyclopentyl-3-methoxyprop-2-en-1-one
CID 118486145
7-Methyl-6-oxaspiro[4.5]dec-7-en-10-one
CID 143146991
5-Hexyl-2,2-dimethylfuran-3-one
CID 12192332

Frequently Asked Questions

What is the IUPAC name of 2-pentyl-1-oxaspiro[4.4]non-2-en-4-one?
The IUPAC name of 2-pentyl-1-oxaspiro[4.4]non-2-en-4-one (CID 101420339) is 2-pentyl-1-oxaspiro[4.4]non-2-en-4-one.
What is the SMILES notation for 2-pentyl-1-oxaspiro[4.4]non-2-en-4-one?
The canonical SMILES for 2-pentyl-1-oxaspiro[4.4]non-2-en-4-one is CCCCCC1=CC(=O)C2(CCCC2)O1.
What is the InChIKey of 2-pentyl-1-oxaspiro[4.4]non-2-en-4-one?
The InChIKey is QHPFMEOMYSMFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-2-3-4-7-11-10-12(14)13(15-11)8-5-6-9-13/h10H,2-9H2,1H3.
What are the key properties of 2-pentyl-1-oxaspiro[4.4]non-2-en-4-one?
2-pentyl-1-oxaspiro[4.4]non-2-en-4-one has a molecular weight of 208.30 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentyl-1-oxaspiro[4.4]non-2-en-4-one is sourced from PubChem (CID 101420339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).