(3E,5Z,7Z)-6-acetyl-8-[(2R,3R,5S)-5-[(2S,4S)-2,4-dimethylhexyl]-3-methyloxan-2-yl]nona-3,5,7-trienoic acid

C25H40O4 — CID 170855308

About (3E,5Z,7Z)-6-acetyl-8-[(2R,3R,5S)-5-[(2S,4S)-2,4-dimethylhexyl]-3-methyloxan-2-yl]nona-3,5,7-trienoic acid

(3E,5Z,7Z)-6-acetyl-8-[(2R,3R,5S)-5-[(2S,4S)-2,4-dimethylhexyl]-3-methyloxan-2-yl]nona-3,5,7-trienoic acid (PubChem CID 170855308) has the molecular formula C25H40O4 and a molecular weight of 404.59 g/mol. Its IUPAC name is (3E,5Z,7Z)-6-acetyl-8-[(2R,3R,5S)-5-[(2S,4S)-2,4-dimethylhexyl]-3-methyloxan-2-yl]nona-3,5,7-trienoic acid.

Molecular Properties

• Compound Name: (3E,5Z,7Z)-6-acetyl-8-[(2R,3R,5S)-5-[(2S,4S)-2,4-dimethylhexyl]-3-methyloxan-2-yl]nona-3,5,7-trienoic acid
• PubChem CID: 170855308
• Molecular Formula: C25H40O4
• Molecular Weight: 404.59 g/mol
• Exact Mass: 404.29
• IUPAC Name: (3E,5Z,7Z)-6-acetyl-8-[(2R,3R,5S)-5-[(2S,4S)-2,4-dimethylhexyl]-3-methyloxan-2-yl]nona-3,5,7-trienoic acid
• SMILES: CC[C@H](C)C[C@H](C)C[C@@H]1CO[C@@H](/C(C)=C\C(=C\C=C\CC(=O)O)C(C)=O)[C@H](C)C1
• InChI: InChI=1S/C25H40O4/c1-7-17(2)12-18(3)13-22-14-19(4)25(29-16-22)20(5)15-23(21(6)26)10-8-9-11-24(27)28/h8-10,15,17-19,22,25H,7,11-14,16H2,1-6H3,(H,27,28)/b9-8+,20-15-,23-10-/t17-,18-,19+,22-,25+/m0/s1
• InChIKey: KEYKZJDXTRWBNM-XQTQFBPRSA-N
• XLogP: 5.98
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.59
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3E,5Z,7Z)-6-acetyl-8-[(2R,3R,5S)-5-[(2S,4S)-2,4-dimethylhexyl]-3-methyloxan-2-yl]nona-3,5,7-trienoic acid?

The IUPAC name of (3E,5Z,7Z)-6-acetyl-8-[(2R,3R,5S)-5-[(2S,4S)-2,4-dimethylhexyl]-3-methyloxan-2-yl]nona-3,5,7-trienoic acid (CID 170855308) is (3E,5Z,7Z)-6-acetyl-8-[(2R,3R,5S)-5-[(2S,4S)-2,4-dimethylhexyl]-3-methyloxan-2-yl]nona-3,5,7-trienoic acid.

What is the SMILES notation for (3E,5Z,7Z)-6-acetyl-8-[(2R,3R,5S)-5-[(2S,4S)-2,4-dimethylhexyl]-3-methyloxan-2-yl]nona-3,5,7-trienoic acid?

The canonical SMILES for (3E,5Z,7Z)-6-acetyl-8-[(2R,3R,5S)-5-[(2S,4S)-2,4-dimethylhexyl]-3-methyloxan-2-yl]nona-3,5,7-trienoic acid is CC[C@H](C)C[C@H](C)C[C@@H]1CO[C@@H](/C(C)=C\C(=C\C=C\CC(=O)O)C(C)=O)[C@H](C)C1.

What is the InChIKey of (3E,5Z,7Z)-6-acetyl-8-[(2R,3R,5S)-5-[(2S,4S)-2,4-dimethylhexyl]-3-methyloxan-2-yl]nona-3,5,7-trienoic acid?

The InChIKey is KEYKZJDXTRWBNM-XQTQFBPRSA-N. The full InChI is InChI=1S/C25H40O4/c1-7-17(2)12-18(3)13-22-14-19(4)25(29-16-22)20(5)15-23(21(6)26)10-8-9-11-24(27)28/h8-10,15,17-19,22,25H,7,11-14,16H2,1-6H3,(H,27,28)/b9-8+,20-15-,23-10-/t17-,18-,19+,22-,25+/m0/s1.

What are the key properties of (3E,5Z,7Z)-6-acetyl-8-[(2R,3R,5S)-5-[(2S,4S)-2,4-dimethylhexyl]-3-methyloxan-2-yl]nona-3,5,7-trienoic acid?

(3E,5Z,7Z)-6-acetyl-8-[(2R,3R,5S)-5-[(2S,4S)-2,4-dimethylhexyl]-3-methyloxan-2-yl]nona-3,5,7-trienoic acid has a molecular weight of 404.59 g/mol, XLogP of 5.98, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,5Z,7Z)-6-acetyl-8-[(2R,3R,5S)-5-[(2S,4S)-2,4-dimethylhexyl]-3-methyloxan-2-yl]nona-3,5,7-trienoic acid is sourced from PubChem (CID 170855308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).