(6S)-3,3-dimethyl-6-(2-methylprop-1-enyl)oxan-2-one

C11H18O2 — CID 122378139

IUPAC(6S)-3,3-dimethyl-6-(2-methylprop-1-enyl)oxan-2-one
SMILESCC(C)=C[C@@H]1CCC(C)(C)C(=O)O1
InChIInChI=1S/C11H18O2/c1-8(2)7-9-5-6-11(3,4)10(12)13-9/h7,9H,5-6H2,1-4H3/t9-/m0/s1
InChIKeyUTZIQVRMLLHZQS-VIFPVBQESA-N
MW182.26 g/mol
LogP2.68
Rot. Bonds1

About (6S)-3,3-dimethyl-6-(2-methylprop-1-enyl)oxan-2-one

(6S)-3,3-dimethyl-6-(2-methylprop-1-enyl)oxan-2-one (PubChem CID 122378139) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is (6S)-3,3-dimethyl-6-(2-methylprop-1-enyl)oxan-2-one.

Molecular Properties

Compound Name(6S)-3,3-dimethyl-6-(2-methylprop-1-enyl)oxan-2-one
PubChem CID122378139
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name(6S)-3,3-dimethyl-6-(2-methylprop-1-enyl)oxan-2-one
SMILESCC(C)=C[C@@H]1CCC(C)(C)C(=O)O1
InChIInChI=1S/C11H18O2/c1-8(2)7-9-5-6-11(3,4)10(12)13-9/h7,9H,5-6H2,1-4H3/t9-/m0/s1
InChIKeyUTZIQVRMLLHZQS-VIFPVBQESA-N
XLogP2.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.68
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)-3,3-dimethyl-6-(2-methylprop-1-enyl)oxan-2-one?
The IUPAC name of (6S)-3,3-dimethyl-6-(2-methylprop-1-enyl)oxan-2-one (CID 122378139) is (6S)-3,3-dimethyl-6-(2-methylprop-1-enyl)oxan-2-one.
What is the SMILES notation for (6S)-3,3-dimethyl-6-(2-methylprop-1-enyl)oxan-2-one?
The canonical SMILES for (6S)-3,3-dimethyl-6-(2-methylprop-1-enyl)oxan-2-one is CC(C)=C[C@@H]1CCC(C)(C)C(=O)O1.
What is the InChIKey of (6S)-3,3-dimethyl-6-(2-methylprop-1-enyl)oxan-2-one?
The InChIKey is UTZIQVRMLLHZQS-VIFPVBQESA-N. The full InChI is InChI=1S/C11H18O2/c1-8(2)7-9-5-6-11(3,4)10(12)13-9/h7,9H,5-6H2,1-4H3/t9-/m0/s1.
What are the key properties of (6S)-3,3-dimethyl-6-(2-methylprop-1-enyl)oxan-2-one?
(6S)-3,3-dimethyl-6-(2-methylprop-1-enyl)oxan-2-one has a molecular weight of 182.26 g/mol, XLogP of 2.68, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3,3-dimethyl-6-(2-methylprop-1-enyl)oxan-2-one is sourced from PubChem (CID 122378139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).