6-[(1E,3Z,6Z,9Z,12Z)-pentadeca-1,3,6,9,12-pentaenyl]oxan-2-one

C20H28O2 — CID 10968606

IUPAC6-[(1E,3Z,6Z,9Z,12Z)-pentadeca-1,3,6,9,12-pentaenyl]oxan-2-one
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C=C\C1CCCC(=O)O1
InChIInChI=1S/C20H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(21)22-19/h3-4,6-7,9-10,12-14,16,19H,2,5,8,11,15,17-18H2,1H3/b4-3-,7-6-,10-9-,13-12-,16-14+
InChIKeyLCGUUPWVZDRMGP-FCWZHQICSA-N
MW300.44 g/mol
LogP5.44
Rot. Bonds9

About 6-[(1E,3Z,6Z,9Z,12Z)-pentadeca-1,3,6,9,12-pentaenyl]oxan-2-one

6-[(1E,3Z,6Z,9Z,12Z)-pentadeca-1,3,6,9,12-pentaenyl]oxan-2-one (PubChem CID 10968606) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is 6-[(1E,3Z,6Z,9Z,12Z)-pentadeca-1,3,6,9,12-pentaenyl]oxan-2-one.

Molecular Properties

Compound Name6-[(1E,3Z,6Z,9Z,12Z)-pentadeca-1,3,6,9,12-pentaenyl]oxan-2-one
PubChem CID10968606
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name6-[(1E,3Z,6Z,9Z,12Z)-pentadeca-1,3,6,9,12-pentaenyl]oxan-2-one
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C=C\C1CCCC(=O)O1
InChIInChI=1S/C20H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(21)22-19/h3-4,6-7,9-10,12-14,16,19H,2,5,8,11,15,17-18H2,1H3/b4-3-,7-6-,10-9-,13-12-,16-14+
InChIKeyLCGUUPWVZDRMGP-FCWZHQICSA-N
XLogP5.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.44
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(1E,3Z,6Z,9Z,12Z)-pentadeca-1,3,6,9,12-pentaenyl]oxan-2-one?
The IUPAC name of 6-[(1E,3Z,6Z,9Z,12Z)-pentadeca-1,3,6,9,12-pentaenyl]oxan-2-one (CID 10968606) is 6-[(1E,3Z,6Z,9Z,12Z)-pentadeca-1,3,6,9,12-pentaenyl]oxan-2-one.
What is the SMILES notation for 6-[(1E,3Z,6Z,9Z,12Z)-pentadeca-1,3,6,9,12-pentaenyl]oxan-2-one?
The canonical SMILES for 6-[(1E,3Z,6Z,9Z,12Z)-pentadeca-1,3,6,9,12-pentaenyl]oxan-2-one is CC/C=C\C/C=C\C/C=C\C/C=C\C=C\C1CCCC(=O)O1.
What is the InChIKey of 6-[(1E,3Z,6Z,9Z,12Z)-pentadeca-1,3,6,9,12-pentaenyl]oxan-2-one?
The InChIKey is LCGUUPWVZDRMGP-FCWZHQICSA-N. The full InChI is InChI=1S/C20H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(21)22-19/h3-4,6-7,9-10,12-14,16,19H,2,5,8,11,15,17-18H2,1H3/b4-3-,7-6-,10-9-,13-12-,16-14+.
What are the key properties of 6-[(1E,3Z,6Z,9Z,12Z)-pentadeca-1,3,6,9,12-pentaenyl]oxan-2-one?
6-[(1E,3Z,6Z,9Z,12Z)-pentadeca-1,3,6,9,12-pentaenyl]oxan-2-one has a molecular weight of 300.44 g/mol, XLogP of 5.44, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1E,3Z,6Z,9Z,12Z)-pentadeca-1,3,6,9,12-pentaenyl]oxan-2-one is sourced from PubChem (CID 10968606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).