(6S)-6-(2-ethylbut-1-enyl)-3,3-dimethyloxan-2-one

C13H22O2 — CID 134966962

IUPAC(6S)-6-(2-ethylbut-1-enyl)-3,3-dimethyloxan-2-one
SMILESCCC(=C[C@@H]1CCC(C)(C)C(=O)O1)CC
InChIInChI=1S/C13H22O2/c1-5-10(6-2)9-11-7-8-13(3,4)12(14)15-11/h9,11H,5-8H2,1-4H3/t11-/m0/s1
InChIKeyLLPHHHUSCNQRFO-NSHDSACASA-N
MW210.32 g/mol
LogP3.46
Rot. Bonds3

About (6S)-6-(2-ethylbut-1-enyl)-3,3-dimethyloxan-2-one

(6S)-6-(2-ethylbut-1-enyl)-3,3-dimethyloxan-2-one (PubChem CID 134966962) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is (6S)-6-(2-ethylbut-1-enyl)-3,3-dimethyloxan-2-one.

Molecular Properties

Compound Name(6S)-6-(2-ethylbut-1-enyl)-3,3-dimethyloxan-2-one
PubChem CID134966962
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name(6S)-6-(2-ethylbut-1-enyl)-3,3-dimethyloxan-2-one
SMILESCCC(=C[C@@H]1CCC(C)(C)C(=O)O1)CC
InChIInChI=1S/C13H22O2/c1-5-10(6-2)9-11-7-8-13(3,4)12(14)15-11/h9,11H,5-8H2,1-4H3/t11-/m0/s1
InChIKeyLLPHHHUSCNQRFO-NSHDSACASA-N
XLogP3.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-(2-ethylbut-1-enyl)-3,3-dimethyloxan-2-one?
The IUPAC name of (6S)-6-(2-ethylbut-1-enyl)-3,3-dimethyloxan-2-one (CID 134966962) is (6S)-6-(2-ethylbut-1-enyl)-3,3-dimethyloxan-2-one.
What is the SMILES notation for (6S)-6-(2-ethylbut-1-enyl)-3,3-dimethyloxan-2-one?
The canonical SMILES for (6S)-6-(2-ethylbut-1-enyl)-3,3-dimethyloxan-2-one is CCC(=C[C@@H]1CCC(C)(C)C(=O)O1)CC.
What is the InChIKey of (6S)-6-(2-ethylbut-1-enyl)-3,3-dimethyloxan-2-one?
The InChIKey is LLPHHHUSCNQRFO-NSHDSACASA-N. The full InChI is InChI=1S/C13H22O2/c1-5-10(6-2)9-11-7-8-13(3,4)12(14)15-11/h9,11H,5-8H2,1-4H3/t11-/m0/s1.
What are the key properties of (6S)-6-(2-ethylbut-1-enyl)-3,3-dimethyloxan-2-one?
(6S)-6-(2-ethylbut-1-enyl)-3,3-dimethyloxan-2-one has a molecular weight of 210.32 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(2-ethylbut-1-enyl)-3,3-dimethyloxan-2-one is sourced from PubChem (CID 134966962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).