(2R,6Z,9Z,12Z,15Z)-3-oxo-2-[(2Z,5Z,8Z,11Z)-tetradeca-2,5,8,11-tetraenyl]octadeca-6,9,12,15-tetraenoate

C32H45O3- — CID 129320451

About (2R,6Z,9Z,12Z,15Z)-3-oxo-2-[(2Z,5Z,8Z,11Z)-tetradeca-2,5,8,11-tetraenyl]octadeca-6,9,12,15-tetraenoate

(2R,6Z,9Z,12Z,15Z)-3-oxo-2-[(2Z,5Z,8Z,11Z)-tetradeca-2,5,8,11-tetraenyl]octadeca-6,9,12,15-tetraenoate (PubChem CID 129320451) has the molecular formula C32H45O3- and a molecular weight of 477.71 g/mol. Its IUPAC name is (2R,6Z,9Z,12Z,15Z)-3-oxo-2-[(2Z,5Z,8Z,11Z)-tetradeca-2,5,8,11-tetraenyl]octadeca-6,9,12,15-tetraenoate.

Molecular Properties

• Compound Name: (2R,6Z,9Z,12Z,15Z)-3-oxo-2-[(2Z,5Z,8Z,11Z)-tetradeca-2,5,8,11-tetraenyl]octadeca-6,9,12,15-tetraenoate
• PubChem CID: 129320451
• Molecular Formula: C32H45O3-
• Molecular Weight: 477.71 g/mol
• Exact Mass: 477.34
• IUPAC Name: (2R,6Z,9Z,12Z,15Z)-3-oxo-2-[(2Z,5Z,8Z,11Z)-tetradeca-2,5,8,11-tetraenyl]octadeca-6,9,12,15-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)[C@@H](C/C=C\C/C=C\C/C=C\C/C=C\CC)C(=O)[O-]
• InChI: InChI=1S/C32H46O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31(33)30(32(34)35)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,30H,3-4,9-10,15-16,21-22,27-29H2,1-2H3,(H,34,35)/p-1/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-/t30-/m1/s1
• InChIKey: VOTCRAFVNCQSEW-WVJLMEJVSA-M
• XLogP: 7.70
• TPSA: 57.20 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 21
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.71
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,6Z,9Z,12Z,15Z)-3-oxo-2-[(2Z,5Z,8Z,11Z)-tetradeca-2,5,8,11-tetraenyl]octadeca-6,9,12,15-tetraenoate?

The IUPAC name of (2R,6Z,9Z,12Z,15Z)-3-oxo-2-[(2Z,5Z,8Z,11Z)-tetradeca-2,5,8,11-tetraenyl]octadeca-6,9,12,15-tetraenoate (CID 129320451) is (2R,6Z,9Z,12Z,15Z)-3-oxo-2-[(2Z,5Z,8Z,11Z)-tetradeca-2,5,8,11-tetraenyl]octadeca-6,9,12,15-tetraenoate.

What is the SMILES notation for (2R,6Z,9Z,12Z,15Z)-3-oxo-2-[(2Z,5Z,8Z,11Z)-tetradeca-2,5,8,11-tetraenyl]octadeca-6,9,12,15-tetraenoate?

The canonical SMILES for (2R,6Z,9Z,12Z,15Z)-3-oxo-2-[(2Z,5Z,8Z,11Z)-tetradeca-2,5,8,11-tetraenyl]octadeca-6,9,12,15-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)[C@@H](C/C=C\C/C=C\C/C=C\C/C=C\CC)C(=O)[O-].

What is the InChIKey of (2R,6Z,9Z,12Z,15Z)-3-oxo-2-[(2Z,5Z,8Z,11Z)-tetradeca-2,5,8,11-tetraenyl]octadeca-6,9,12,15-tetraenoate?

The InChIKey is VOTCRAFVNCQSEW-WVJLMEJVSA-M. The full InChI is InChI=1S/C32H46O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31(33)30(32(34)35)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,30H,3-4,9-10,15-16,21-22,27-29H2,1-2H3,(H,34,35)/p-1/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-/t30-/m1/s1.

What are the key properties of (2R,6Z,9Z,12Z,15Z)-3-oxo-2-[(2Z,5Z,8Z,11Z)-tetradeca-2,5,8,11-tetraenyl]octadeca-6,9,12,15-tetraenoate?

(2R,6Z,9Z,12Z,15Z)-3-oxo-2-[(2Z,5Z,8Z,11Z)-tetradeca-2,5,8,11-tetraenyl]octadeca-6,9,12,15-tetraenoate has a molecular weight of 477.71 g/mol, XLogP of 7.70, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,6Z,9Z,12Z,15Z)-3-oxo-2-[(2Z,5Z,8Z,11Z)-tetradeca-2,5,8,11-tetraenyl]octadeca-6,9,12,15-tetraenoate is sourced from PubChem (CID 129320451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).