(2S,6S)-2-hexyl-6-(2-methylprop-1-enyl)oxan-4-one

C15H26O2 — CID 101354241

IUPAC(2S,6S)-2-hexyl-6-(2-methylprop-1-enyl)oxan-4-one
SMILESCCCCCC[C@H]1CC(=O)C[C@@H](C=C(C)C)O1
InChIInChI=1S/C15H26O2/c1-4-5-6-7-8-14-10-13(16)11-15(17-14)9-12(2)3/h9,14-15H,4-8,10-11H2,1-3H3/t14-,15+/m0/s1
InChIKeyWEACTVBXFDXCDR-LSDHHAIUSA-N
MW238.37 g/mol
LogP4.04
Rot. Bonds6

About (2S,6S)-2-hexyl-6-(2-methylprop-1-enyl)oxan-4-one

(2S,6S)-2-hexyl-6-(2-methylprop-1-enyl)oxan-4-one (PubChem CID 101354241) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is (2S,6S)-2-hexyl-6-(2-methylprop-1-enyl)oxan-4-one.

Molecular Properties

Compound Name(2S,6S)-2-hexyl-6-(2-methylprop-1-enyl)oxan-4-one
PubChem CID101354241
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name(2S,6S)-2-hexyl-6-(2-methylprop-1-enyl)oxan-4-one
SMILESCCCCCC[C@H]1CC(=O)C[C@@H](C=C(C)C)O1
InChIInChI=1S/C15H26O2/c1-4-5-6-7-8-14-10-13(16)11-15(17-14)9-12(2)3/h9,14-15H,4-8,10-11H2,1-3H3/t14-,15+/m0/s1
InChIKeyWEACTVBXFDXCDR-LSDHHAIUSA-N
XLogP4.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Dictyopyrone A
CID 10063770
5-Dodec-10-enoyl-2,4-dimethyl-2,3-dihydropyran-6-one
CID 85108162
(1S,5R)-1-but-3-enyl-7-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 10750272
2-[(E)-dec-1-enyl]oxan-4-one
CID 11218643
1-Acetyl-3-ethoxy-1-cyclohexene
CID 15143066
Tetrahydropyranylbenzoquinone
CID 15462988
(1R,5S,7S,9Z,11S)-7-methoxy-9-methyl-5-propyl-4,15-dioxabicyclo[9.3.1]pentadec-9-ene-3,13-dione
CID 44178255
(2S,6S)-2-hexyl-6-[(E)-prop-1-enyl]oxan-4-one
CID 101354235
(8E)-8-methyl-2,3,5,6,7,10-hexahydrooxecin-4-one
CID 125476612
(1R,5S)-6-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 130898826
methyl 2-[(2R)-6-[(2E,4E)-trideca-2,4-dien-2-yl]oxan-2-yl]acetate
CID 134982265
[(1R)-3-butylcyclohex-2-en-1-yl] decanoate
CID 154714126

Frequently Asked Questions

What is the IUPAC name of (2S,6S)-2-hexyl-6-(2-methylprop-1-enyl)oxan-4-one?
The IUPAC name of (2S,6S)-2-hexyl-6-(2-methylprop-1-enyl)oxan-4-one (CID 101354241) is (2S,6S)-2-hexyl-6-(2-methylprop-1-enyl)oxan-4-one.
What is the SMILES notation for (2S,6S)-2-hexyl-6-(2-methylprop-1-enyl)oxan-4-one?
The canonical SMILES for (2S,6S)-2-hexyl-6-(2-methylprop-1-enyl)oxan-4-one is CCCCCC[C@H]1CC(=O)C[C@@H](C=C(C)C)O1.
What is the InChIKey of (2S,6S)-2-hexyl-6-(2-methylprop-1-enyl)oxan-4-one?
The InChIKey is WEACTVBXFDXCDR-LSDHHAIUSA-N. The full InChI is InChI=1S/C15H26O2/c1-4-5-6-7-8-14-10-13(16)11-15(17-14)9-12(2)3/h9,14-15H,4-8,10-11H2,1-3H3/t14-,15+/m0/s1.
What are the key properties of (2S,6S)-2-hexyl-6-(2-methylprop-1-enyl)oxan-4-one?
(2S,6S)-2-hexyl-6-(2-methylprop-1-enyl)oxan-4-one has a molecular weight of 238.37 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-2-hexyl-6-(2-methylprop-1-enyl)oxan-4-one is sourced from PubChem (CID 101354241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).