(2R,3R)-2-hexyl-4,5-dimethyl-1-oxaspiro[2.4]hept-4-en-6-one

C14H22O2 — CID 102190722

IUPAC(2R,3R)-2-hexyl-4,5-dimethyl-1-oxaspiro[2.4]hept-4-en-6-one
SMILESCCCCCC[C@H]1O[C@@]12CC(=O)C(C)=C2C
InChIInChI=1S/C14H22O2/c1-4-5-6-7-8-13-14(16-13)9-12(15)10(2)11(14)3/h13H,4-9H2,1-3H3/t13-,14-/m1/s1
InChIKeyWITNEJPKROQFMI-ZIAGYGMSSA-N
MW222.33 g/mol
LogP3.40
Rot. Bonds5

About (2R,3R)-2-hexyl-4,5-dimethyl-1-oxaspiro[2.4]hept-4-en-6-one

(2R,3R)-2-hexyl-4,5-dimethyl-1-oxaspiro[2.4]hept-4-en-6-one (PubChem CID 102190722) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is (2R,3R)-2-hexyl-4,5-dimethyl-1-oxaspiro[2.4]hept-4-en-6-one.

Molecular Properties

Compound Name(2R,3R)-2-hexyl-4,5-dimethyl-1-oxaspiro[2.4]hept-4-en-6-one
PubChem CID102190722
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name(2R,3R)-2-hexyl-4,5-dimethyl-1-oxaspiro[2.4]hept-4-en-6-one
SMILESCCCCCC[C@H]1O[C@@]12CC(=O)C(C)=C2C
InChIInChI=1S/C14H22O2/c1-4-5-6-7-8-13-14(16-13)9-12(15)10(2)11(14)3/h13H,4-9H2,1-3H3/t13-,14-/m1/s1
InChIKeyWITNEJPKROQFMI-ZIAGYGMSSA-N
XLogP3.40
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,10-Epoxygermacrone
CID 15139241
(1S,6E,10R)-1,7-dimethyl-4-propan-2-ylidene-11-oxabicyclo[8.1.0]undec-6-en-3-one
CID 86279072
(1R,6Z,10S)-1,7-dimethyl-4-propan-2-ylidene-11-oxabicyclo[8.1.0]undec-6-en-3-one
CID 101664155
(1R,6E,10S)-1,7-dimethyl-4-propan-2-ylidene-11-oxabicyclo[8.1.0]undec-6-en-3-one
CID 162879791
(5R)-1,2-diethyl-12-oxadispiro[4.0.56.15]dodec-1-en-3-one
CID 102190721
1,7-Dimethyl-4-(1-methylethylidene)-11-oxabicyclo[8.1.0]undec-6-en-3-one
CID 71438104
(2S,3R)-2-hexyl-5-propyl-1-oxaspiro[2.4]hept-4-en-6-one
CID 71507136
(2R,3R)-2-hexyl-4-methyl-5-propyl-1-oxaspiro[2.4]hept-4-en-6-one
CID 71507301
(2R,3R)-4,5-diethyl-2-hexyl-1-oxaspiro[2.4]hept-4-en-6-one
CID 102190723
2-n-Pentyl-3-methyl-4-n-propoxy-2-cyclopentenone
CID 13117144
2,2,4,6,6-pentamethyl-7,7a-dihydro-3H-1-benzofuran-5-one
CID 58627297
1,1-dimethyl-4,5,6,7-tetrahydro-3H-isochromen-8-one
CID 175545413

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-hexyl-4,5-dimethyl-1-oxaspiro[2.4]hept-4-en-6-one?
The IUPAC name of (2R,3R)-2-hexyl-4,5-dimethyl-1-oxaspiro[2.4]hept-4-en-6-one (CID 102190722) is (2R,3R)-2-hexyl-4,5-dimethyl-1-oxaspiro[2.4]hept-4-en-6-one.
What is the SMILES notation for (2R,3R)-2-hexyl-4,5-dimethyl-1-oxaspiro[2.4]hept-4-en-6-one?
The canonical SMILES for (2R,3R)-2-hexyl-4,5-dimethyl-1-oxaspiro[2.4]hept-4-en-6-one is CCCCCC[C@H]1O[C@@]12CC(=O)C(C)=C2C.
What is the InChIKey of (2R,3R)-2-hexyl-4,5-dimethyl-1-oxaspiro[2.4]hept-4-en-6-one?
The InChIKey is WITNEJPKROQFMI-ZIAGYGMSSA-N. The full InChI is InChI=1S/C14H22O2/c1-4-5-6-7-8-13-14(16-13)9-12(15)10(2)11(14)3/h13H,4-9H2,1-3H3/t13-,14-/m1/s1.
What are the key properties of (2R,3R)-2-hexyl-4,5-dimethyl-1-oxaspiro[2.4]hept-4-en-6-one?
(2R,3R)-2-hexyl-4,5-dimethyl-1-oxaspiro[2.4]hept-4-en-6-one has a molecular weight of 222.33 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-hexyl-4,5-dimethyl-1-oxaspiro[2.4]hept-4-en-6-one is sourced from PubChem (CID 102190722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).