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

C16H26O2 — CID 71507301

IUPAC(2R,3R)-2-hexyl-4-methyl-5-propyl-1-oxaspiro[2.4]hept-4-en-6-one
SMILESCCCCCC[C@H]1O[C@@]12CC(=O)C(CCC)=C2C
InChIInChI=1S/C16H26O2/c1-4-6-7-8-10-15-16(18-15)11-14(17)13(9-5-2)12(16)3/h15H,4-11H2,1-3H3/t15-,16-/m1/s1
InChIKeyQWHLGINMENROOI-HZPDHXFCSA-N
MW250.38 g/mol
LogP4.18
Rot. Bonds7

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

(2R,3R)-2-hexyl-4-methyl-5-propyl-1-oxaspiro[2.4]hept-4-en-6-one (PubChem CID 71507301) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is (2R,3R)-2-hexyl-4-methyl-5-propyl-1-oxaspiro[2.4]hept-4-en-6-one.

Molecular Properties

Compound Name(2R,3R)-2-hexyl-4-methyl-5-propyl-1-oxaspiro[2.4]hept-4-en-6-one
PubChem CID71507301
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name(2R,3R)-2-hexyl-4-methyl-5-propyl-1-oxaspiro[2.4]hept-4-en-6-one
SMILESCCCCCC[C@H]1O[C@@]12CC(=O)C(CCC)=C2C
InChIInChI=1S/C16H26O2/c1-4-6-7-8-10-15-16(18-15)11-14(17)13(9-5-2)12(16)3/h15H,4-11H2,1-3H3/t15-,16-/m1/s1
InChIKeyQWHLGINMENROOI-HZPDHXFCSA-N
XLogP4.18
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 54.18
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'}

Analyze (2R,3R)-2-hexyl-4-methyl-5-propyl-1-oxaspiro[2.4]hept-4-en-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Leptodienone B
CID 25110933
Leptodienone A
CID 25110932
1,5,9-Trimethyl-12-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,8-dien-3-one
CID 74423110
(5R)-1,2-diethyl-12-oxadispiro[4.0.56.15]dodec-1-en-3-one
CID 102190721
(2R,3R)-2-hexyl-4,5-dimethyl-1-oxaspiro[2.4]hept-4-en-6-one
CID 102190722
(1R,4Z,8E,12R,14S)-1,5,9-trimethyl-12-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,8-dien-3-one
CID 102412609
(1R,4E,8E,12R,14S)-1,5,9-trimethyl-12-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,8-dien-3-one
CID 102412610
(1R,4E,12R,14R)-1,5,9-trimethyl-12-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,8-dien-3-one
CID 162948448
(1R,12R,14R)-1,5,9-trimethyl-12-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,8-dien-3-one
CID 162948449
(2S,3R)-2-hexyl-5-propyl-1-oxaspiro[2.4]hept-4-en-6-one
CID 71507136
(2R,3R)-4,5-diethyl-2-hexyl-1-oxaspiro[2.4]hept-4-en-6-one
CID 102190723
2,2,4,6,6-pentamethyl-7,7a-dihydro-3H-1-benzofuran-5-one
CID 58627297

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-hexyl-4-methyl-5-propyl-1-oxaspiro[2.4]hept-4-en-6-one?
The IUPAC name of (2R,3R)-2-hexyl-4-methyl-5-propyl-1-oxaspiro[2.4]hept-4-en-6-one (CID 71507301) is (2R,3R)-2-hexyl-4-methyl-5-propyl-1-oxaspiro[2.4]hept-4-en-6-one.
What is the SMILES notation for (2R,3R)-2-hexyl-4-methyl-5-propyl-1-oxaspiro[2.4]hept-4-en-6-one?
The canonical SMILES for (2R,3R)-2-hexyl-4-methyl-5-propyl-1-oxaspiro[2.4]hept-4-en-6-one is CCCCCC[C@H]1O[C@@]12CC(=O)C(CCC)=C2C.
What is the InChIKey of (2R,3R)-2-hexyl-4-methyl-5-propyl-1-oxaspiro[2.4]hept-4-en-6-one?
The InChIKey is QWHLGINMENROOI-HZPDHXFCSA-N. The full InChI is InChI=1S/C16H26O2/c1-4-6-7-8-10-15-16(18-15)11-14(17)13(9-5-2)12(16)3/h15H,4-11H2,1-3H3/t15-,16-/m1/s1.
What are the key properties of (2R,3R)-2-hexyl-4-methyl-5-propyl-1-oxaspiro[2.4]hept-4-en-6-one?
(2R,3R)-2-hexyl-4-methyl-5-propyl-1-oxaspiro[2.4]hept-4-en-6-one has a molecular weight of 250.38 g/mol, XLogP of 4.18, 7 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-methyl-5-propyl-1-oxaspiro[2.4]hept-4-en-6-one is sourced from PubChem (CID 71507301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).