2-[(2R,5S)-5-[(4E,8E,12E)-14-hydroxy-4,8,12-trimethyltetradeca-4,8,12-trienyl]oxan-2-yl]prop-2-enoic acid

C25H40O4 — CID 10363875

About 2-[(2R,5S)-5-[(4E,8E,12E)-14-hydroxy-4,8,12-trimethyltetradeca-4,8,12-trienyl]oxan-2-yl]prop-2-enoic acid

2-[(2R,5S)-5-[(4E,8E,12E)-14-hydroxy-4,8,12-trimethyltetradeca-4,8,12-trienyl]oxan-2-yl]prop-2-enoic acid (PubChem CID 10363875) has the molecular formula C25H40O4 and a molecular weight of 404.59 g/mol. Its IUPAC name is 2-[(2R,5S)-5-[(4E,8E,12E)-14-hydroxy-4,8,12-trimethyltetradeca-4,8,12-trienyl]oxan-2-yl]prop-2-enoic acid.

Molecular Properties

• Compound Name: 2-[(2R,5S)-5-[(4E,8E,12E)-14-hydroxy-4,8,12-trimethyltetradeca-4,8,12-trienyl]oxan-2-yl]prop-2-enoic acid
• PubChem CID: 10363875
• Molecular Formula: C25H40O4
• Molecular Weight: 404.59 g/mol
• Exact Mass: 404.29
• IUPAC Name: 2-[(2R,5S)-5-[(4E,8E,12E)-14-hydroxy-4,8,12-trimethyltetradeca-4,8,12-trienyl]oxan-2-yl]prop-2-enoic acid
• SMILES: C=C(C(=O)O)[C@H]1CC[C@H](CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CO)CO1
• InChI: InChI=1S/C25H40O4/c1-19(10-6-11-21(3)16-17-26)8-5-9-20(2)12-7-13-23-14-15-24(29-18-23)22(4)25(27)28/h9-10,16,23-24,26H,4-8,11-15,17-18H2,1-3H3,(H,27,28)/b19-10+,20-9+,21-16+/t23-,24+/m0/s1
• InChIKey: DDMJOFRBTNPRLF-PFIHGRDSSA-N
• XLogP: 5.98
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.59
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,5S)-5-[(4E,8E,12E)-14-hydroxy-4,8,12-trimethyltetradeca-4,8,12-trienyl]oxan-2-yl]prop-2-enoic acid?

The IUPAC name of 2-[(2R,5S)-5-[(4E,8E,12E)-14-hydroxy-4,8,12-trimethyltetradeca-4,8,12-trienyl]oxan-2-yl]prop-2-enoic acid (CID 10363875) is 2-[(2R,5S)-5-[(4E,8E,12E)-14-hydroxy-4,8,12-trimethyltetradeca-4,8,12-trienyl]oxan-2-yl]prop-2-enoic acid.

What is the SMILES notation for 2-[(2R,5S)-5-[(4E,8E,12E)-14-hydroxy-4,8,12-trimethyltetradeca-4,8,12-trienyl]oxan-2-yl]prop-2-enoic acid?

The canonical SMILES for 2-[(2R,5S)-5-[(4E,8E,12E)-14-hydroxy-4,8,12-trimethyltetradeca-4,8,12-trienyl]oxan-2-yl]prop-2-enoic acid is C=C(C(=O)O)[C@H]1CC[C@H](CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CO)CO1.

What is the InChIKey of 2-[(2R,5S)-5-[(4E,8E,12E)-14-hydroxy-4,8,12-trimethyltetradeca-4,8,12-trienyl]oxan-2-yl]prop-2-enoic acid?

The InChIKey is DDMJOFRBTNPRLF-PFIHGRDSSA-N. The full InChI is InChI=1S/C25H40O4/c1-19(10-6-11-21(3)16-17-26)8-5-9-20(2)12-7-13-23-14-15-24(29-18-23)22(4)25(27)28/h9-10,16,23-24,26H,4-8,11-15,17-18H2,1-3H3,(H,27,28)/b19-10+,20-9+,21-16+/t23-,24+/m0/s1.

What are the key properties of 2-[(2R,5S)-5-[(4E,8E,12E)-14-hydroxy-4,8,12-trimethyltetradeca-4,8,12-trienyl]oxan-2-yl]prop-2-enoic acid?

2-[(2R,5S)-5-[(4E,8E,12E)-14-hydroxy-4,8,12-trimethyltetradeca-4,8,12-trienyl]oxan-2-yl]prop-2-enoic acid has a molecular weight of 404.59 g/mol, XLogP of 5.98, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,5S)-5-[(4E,8E,12E)-14-hydroxy-4,8,12-trimethyltetradeca-4,8,12-trienyl]oxan-2-yl]prop-2-enoic acid is sourced from PubChem (CID 10363875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).