ethyl 4-[(4S,5R)-5-[(1E,3E,5Z,7E,9S)-9-hydroxytetradeca-1,3,5,7-tetraenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate

C25H40O5 — CID 155000484

About ethyl 4-[(4S,5R)-5-[(1E,3E,5Z,7E,9S)-9-hydroxytetradeca-1,3,5,7-tetraenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate

ethyl 4-[(4S,5R)-5-[(1E,3E,5Z,7E,9S)-9-hydroxytetradeca-1,3,5,7-tetraenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate (PubChem CID 155000484) has the molecular formula C25H40O5 and a molecular weight of 420.59 g/mol. Its IUPAC name is ethyl 4-[(4S,5R)-5-[(1E,3E,5Z,7E,9S)-9-hydroxytetradeca-1,3,5,7-tetraenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate.

Molecular Properties

• Compound Name: ethyl 4-[(4S,5R)-5-[(1E,3E,5Z,7E,9S)-9-hydroxytetradeca-1,3,5,7-tetraenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
• PubChem CID: 155000484
• Molecular Formula: C25H40O5
• Molecular Weight: 420.59 g/mol
• Exact Mass: 420.29
• IUPAC Name: ethyl 4-[(4S,5R)-5-[(1E,3E,5Z,7E,9S)-9-hydroxytetradeca-1,3,5,7-tetraenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
• SMILES: CCCCC[C@H](O)/C=C/C=C\C=C\C=C\[C@H]1OC(C)(C)O[C@H]1CCCC(=O)OCC
• InChI: InChI=1S/C25H40O5/c1-5-7-12-16-21(26)17-13-10-8-9-11-14-18-22-23(30-25(3,4)29-22)19-15-20-24(27)28-6-2/h8-11,13-14,17-18,21-23,26H,5-7,12,15-16,19-20H2,1-4H3/b10-8-,11-9+,17-13+,18-14+/t21-,22+,23-/m0/s1
• InChIKey: CZRMWMQBXIZXNH-ILUWBSGXSA-N
• XLogP: 5.41
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.59
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4S,5R)-5-[(1E,3E,5Z,7E,9S)-9-hydroxytetradeca-1,3,5,7-tetraenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate?

The IUPAC name of ethyl 4-[(4S,5R)-5-[(1E,3E,5Z,7E,9S)-9-hydroxytetradeca-1,3,5,7-tetraenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate (CID 155000484) is ethyl 4-[(4S,5R)-5-[(1E,3E,5Z,7E,9S)-9-hydroxytetradeca-1,3,5,7-tetraenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate.

What is the SMILES notation for ethyl 4-[(4S,5R)-5-[(1E,3E,5Z,7E,9S)-9-hydroxytetradeca-1,3,5,7-tetraenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate?

The canonical SMILES for ethyl 4-[(4S,5R)-5-[(1E,3E,5Z,7E,9S)-9-hydroxytetradeca-1,3,5,7-tetraenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate is CCCCC[C@H](O)/C=C/C=C\C=C\C=C\[C@H]1OC(C)(C)O[C@H]1CCCC(=O)OCC.

What is the InChIKey of ethyl 4-[(4S,5R)-5-[(1E,3E,5Z,7E,9S)-9-hydroxytetradeca-1,3,5,7-tetraenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate?

The InChIKey is CZRMWMQBXIZXNH-ILUWBSGXSA-N. The full InChI is InChI=1S/C25H40O5/c1-5-7-12-16-21(26)17-13-10-8-9-11-14-18-22-23(30-25(3,4)29-22)19-15-20-24(27)28-6-2/h8-11,13-14,17-18,21-23,26H,5-7,12,15-16,19-20H2,1-4H3/b10-8-,11-9+,17-13+,18-14+/t21-,22+,23-/m0/s1.

What are the key properties of ethyl 4-[(4S,5R)-5-[(1E,3E,5Z,7E,9S)-9-hydroxytetradeca-1,3,5,7-tetraenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate?

ethyl 4-[(4S,5R)-5-[(1E,3E,5Z,7E,9S)-9-hydroxytetradeca-1,3,5,7-tetraenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate has a molecular weight of 420.59 g/mol, XLogP of 5.41, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(4S,5R)-5-[(1E,3E,5Z,7E,9S)-9-hydroxytetradeca-1,3,5,7-tetraenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate is sourced from PubChem (CID 155000484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).