(6S)-6-[(1E,5E)-2,6,10-trimethylundeca-1,5,9-trienyl]oxan-2-one

C19H30O2 — CID 101193591

IUPAC(6S)-6-[(1E,5E)-2,6,10-trimethylundeca-1,5,9-trienyl]oxan-2-one
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/[C@@H]1CCCC(=O)O1
InChIInChI=1S/C19H30O2/c1-15(2)8-5-9-16(3)10-6-11-17(4)14-18-12-7-13-19(20)21-18/h8,10,14,18H,5-7,9,11-13H2,1-4H3/b16-10+,17-14+/t18-/m0/s1
InChIKeyKJERIJXFHQKBJC-YISYTWCNSA-N
MW290.45 g/mol
LogP5.50
Rot. Bonds7

About (6S)-6-[(1E,5E)-2,6,10-trimethylundeca-1,5,9-trienyl]oxan-2-one

(6S)-6-[(1E,5E)-2,6,10-trimethylundeca-1,5,9-trienyl]oxan-2-one (PubChem CID 101193591) has the molecular formula C19H30O2 and a molecular weight of 290.45 g/mol. Its IUPAC name is (6S)-6-[(1E,5E)-2,6,10-trimethylundeca-1,5,9-trienyl]oxan-2-one.

Molecular Properties

Compound Name(6S)-6-[(1E,5E)-2,6,10-trimethylundeca-1,5,9-trienyl]oxan-2-one
PubChem CID101193591
Molecular FormulaC19H30O2
Molecular Weight290.45 g/mol
Exact Mass290.22
IUPAC Name(6S)-6-[(1E,5E)-2,6,10-trimethylundeca-1,5,9-trienyl]oxan-2-one
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/[C@@H]1CCCC(=O)O1
InChIInChI=1S/C19H30O2/c1-15(2)8-5-9-16(3)10-6-11-17(4)14-18-12-7-13-19(20)21-18/h8,10,14,18H,5-7,9,11-13H2,1-4H3/b16-10+,17-14+/t18-/m0/s1
InChIKeyKJERIJXFHQKBJC-YISYTWCNSA-N
XLogP5.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.45
LogP ≤ 55.50
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-[(1E,5E)-2,6,10-trimethylundeca-1,5,9-trienyl]oxan-2-one?
The IUPAC name of (6S)-6-[(1E,5E)-2,6,10-trimethylundeca-1,5,9-trienyl]oxan-2-one (CID 101193591) is (6S)-6-[(1E,5E)-2,6,10-trimethylundeca-1,5,9-trienyl]oxan-2-one.
What is the SMILES notation for (6S)-6-[(1E,5E)-2,6,10-trimethylundeca-1,5,9-trienyl]oxan-2-one?
The canonical SMILES for (6S)-6-[(1E,5E)-2,6,10-trimethylundeca-1,5,9-trienyl]oxan-2-one is CC(C)=CCC/C(C)=C/CC/C(C)=C/[C@@H]1CCCC(=O)O1.
What is the InChIKey of (6S)-6-[(1E,5E)-2,6,10-trimethylundeca-1,5,9-trienyl]oxan-2-one?
The InChIKey is KJERIJXFHQKBJC-YISYTWCNSA-N. The full InChI is InChI=1S/C19H30O2/c1-15(2)8-5-9-16(3)10-6-11-17(4)14-18-12-7-13-19(20)21-18/h8,10,14,18H,5-7,9,11-13H2,1-4H3/b16-10+,17-14+/t18-/m0/s1.
What are the key properties of (6S)-6-[(1E,5E)-2,6,10-trimethylundeca-1,5,9-trienyl]oxan-2-one?
(6S)-6-[(1E,5E)-2,6,10-trimethylundeca-1,5,9-trienyl]oxan-2-one has a molecular weight of 290.45 g/mol, XLogP of 5.50, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[(1E,5E)-2,6,10-trimethylundeca-1,5,9-trienyl]oxan-2-one is sourced from PubChem (CID 101193591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).