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

C20H30O2 — CID 6439592

IUPAC6-[(1E,3Z,6Z,9Z)-pentadeca-1,3,6,9-tetraenyl]oxan-2-one
SMILESCCCCC/C=C\C/C=C\C/C=C\C=C\C1CCCC(=O)O1
InChIInChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(21)22-19/h6-7,9-10,12-14,16,19H,2-5,8,11,15,17-18H2,1H3/b7-6-,10-9-,13-12-,16-14+
InChIKeyQZMAEYDIHWEEAF-XTDASVJISA-N
MW302.46 g/mol
LogP5.67
Rot. Bonds10

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

6-[(1E,3Z,6Z,9Z)-pentadeca-1,3,6,9-tetraenyl]oxan-2-one (PubChem CID 6439592) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is 6-[(1E,3Z,6Z,9Z)-pentadeca-1,3,6,9-tetraenyl]oxan-2-one.

Molecular Properties

Compound Name6-[(1E,3Z,6Z,9Z)-pentadeca-1,3,6,9-tetraenyl]oxan-2-one
PubChem CID6439592
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name6-[(1E,3Z,6Z,9Z)-pentadeca-1,3,6,9-tetraenyl]oxan-2-one
SMILESCCCCC/C=C\C/C=C\C/C=C\C=C\C1CCCC(=O)O1
InChIInChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(21)22-19/h6-7,9-10,12-14,16,19H,2-5,8,11,15,17-18H2,1H3/b7-6-,10-9-,13-12-,16-14+
InChIKeyQZMAEYDIHWEEAF-XTDASVJISA-N
XLogP5.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.46
LogP ≤ 55.67
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(1E,3Z,6Z,9Z)-pentadeca-1,3,6,9-tetraenyl]oxan-2-one?
The IUPAC name of 6-[(1E,3Z,6Z,9Z)-pentadeca-1,3,6,9-tetraenyl]oxan-2-one (CID 6439592) is 6-[(1E,3Z,6Z,9Z)-pentadeca-1,3,6,9-tetraenyl]oxan-2-one.
What is the SMILES notation for 6-[(1E,3Z,6Z,9Z)-pentadeca-1,3,6,9-tetraenyl]oxan-2-one?
The canonical SMILES for 6-[(1E,3Z,6Z,9Z)-pentadeca-1,3,6,9-tetraenyl]oxan-2-one is CCCCC/C=C\C/C=C\C/C=C\C=C\C1CCCC(=O)O1.
What is the InChIKey of 6-[(1E,3Z,6Z,9Z)-pentadeca-1,3,6,9-tetraenyl]oxan-2-one?
The InChIKey is QZMAEYDIHWEEAF-XTDASVJISA-N. The full InChI is InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(21)22-19/h6-7,9-10,12-14,16,19H,2-5,8,11,15,17-18H2,1H3/b7-6-,10-9-,13-12-,16-14+.
What are the key properties of 6-[(1E,3Z,6Z,9Z)-pentadeca-1,3,6,9-tetraenyl]oxan-2-one?
6-[(1E,3Z,6Z,9Z)-pentadeca-1,3,6,9-tetraenyl]oxan-2-one has a molecular weight of 302.46 g/mol, XLogP of 5.67, 10 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)-pentadeca-1,3,6,9-tetraenyl]oxan-2-one is sourced from PubChem (CID 6439592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).