2-pentyl-1-oxaspiro[4.5]decan-4-one

C14H24O2 — CID 85132434

IUPAC2-pentyl-1-oxaspiro[4.5]decan-4-one
SMILESCCCCCC1CC(=O)C2(CCCCC2)O1
InChIInChI=1S/C14H24O2/c1-2-3-5-8-12-11-13(15)14(16-12)9-6-4-7-10-14/h12H,2-11H2,1H3
InChIKeyJVDJWEZWHZHMIV-UHFFFAOYSA-N
MW224.34 g/mol
LogP3.63
Rot. Bonds4

About 2-pentyl-1-oxaspiro[4.5]decan-4-one

2-pentyl-1-oxaspiro[4.5]decan-4-one (PubChem CID 85132434) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is 2-pentyl-1-oxaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name2-pentyl-1-oxaspiro[4.5]decan-4-one
PubChem CID85132434
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name2-pentyl-1-oxaspiro[4.5]decan-4-one
SMILESCCCCCC1CC(=O)C2(CCCCC2)O1
InChIInChI=1S/C14H24O2/c1-2-3-5-8-12-11-13(15)14(16-12)9-6-4-7-10-14/h12H,2-11H2,1H3
InChIKeyJVDJWEZWHZHMIV-UHFFFAOYSA-N
XLogP3.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 53.63
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

3-nonyl-2,11-dioxatricyclo[4.4.1.01,6]undecane-5,7-dione
CID 627991
4-dodecyloxetan-2-one
CID 90110174
(1R,6R,12R)-1-hydroxy-6-pentyl-5,15-dioxabicyclo[10.2.1]pentadecane-4,14-dione
CID 11727136
(3S,5R)-3-pentyl-2-oxaspiro[4.4]nonan-9-one
CID 46896868
(2R,3R)-2-heptyl-3-phenylsulfanyl-1-oxaspiro[4.5]decan-4-one
CID 11792893
2-butyl-1-oxaspiro[4.5]decane
CID 154513555
8-octyloxocan-2-one
CID 90108064
3-methylidene-5-pentyloxolan-2-one
CID 10583238
5-hexyl-3-(hydroxymethylidene)oxolan-2-one
CID 71385518
6-icosyloxan-2-one
CID 100966702
(5S)-3-methylidene-5-octyloxolan-2-one
CID 13466845
(4S,6R)-2,2-dimethyl-4-nonadecyl-6-pentyl-1,3-dioxane
CID 15882396

Frequently Asked Questions

What is the IUPAC name of 2-pentyl-1-oxaspiro[4.5]decan-4-one?
The IUPAC name of 2-pentyl-1-oxaspiro[4.5]decan-4-one (CID 85132434) is 2-pentyl-1-oxaspiro[4.5]decan-4-one.
What is the SMILES notation for 2-pentyl-1-oxaspiro[4.5]decan-4-one?
The canonical SMILES for 2-pentyl-1-oxaspiro[4.5]decan-4-one is CCCCCC1CC(=O)C2(CCCCC2)O1.
What is the InChIKey of 2-pentyl-1-oxaspiro[4.5]decan-4-one?
The InChIKey is JVDJWEZWHZHMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O2/c1-2-3-5-8-12-11-13(15)14(16-12)9-6-4-7-10-14/h12H,2-11H2,1H3.
What are the key properties of 2-pentyl-1-oxaspiro[4.5]decan-4-one?
2-pentyl-1-oxaspiro[4.5]decan-4-one has a molecular weight of 224.34 g/mol, XLogP of 3.63, 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[4.5]decan-4-one is sourced from PubChem (CID 85132434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).