(5Z)-7-[(1S,2S,3R,4R)-3-(4-hexoxybutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-3,5-dienoic acid

C23H38O4 — CID 88676002

About (5Z)-7-[(1S,2S,3R,4R)-3-(4-hexoxybutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-3,5-dienoic acid

(5Z)-7-[(1S,2S,3R,4R)-3-(4-hexoxybutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-3,5-dienoic acid (PubChem CID 88676002) has the molecular formula C23H38O4 and a molecular weight of 378.55 g/mol. Its IUPAC name is (5Z)-7-[(1S,2S,3R,4R)-3-(4-hexoxybutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-3,5-dienoic acid.

Molecular Properties

• Compound Name: (5Z)-7-[(1S,2S,3R,4R)-3-(4-hexoxybutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-3,5-dienoic acid
• PubChem CID: 88676002
• Molecular Formula: C23H38O4
• Molecular Weight: 378.55 g/mol
• Exact Mass: 378.28
• IUPAC Name: (5Z)-7-[(1S,2S,3R,4R)-3-(4-hexoxybutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-3,5-dienoic acid
• SMILES: CCCCCCOCCCC[C@@H]1[C@H](C/C=C\C=CCC(=O)O)[C@@H]2CC[C@H]1O2
• InChI: InChI=1S/C23H38O4/c1-2-3-4-10-17-26-18-11-9-13-20-19(21-15-16-22(20)27-21)12-7-5-6-8-14-23(24)25/h5-8,19-22H,2-4,9-18H2,1H3,(H,24,25)/b7-5-,8-6?/t19-,20+,21-,22+/m0/s1
• InChIKey: ILEBYNSYHSEFBQ-GCPJTXIYSA-N
• XLogP: 5.52
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 15
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	378.55
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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 (5Z)-7-[(1S,2S,3R,4R)-3-(4-hexoxybutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-3,5-dienoic acid?

The IUPAC name of (5Z)-7-[(1S,2S,3R,4R)-3-(4-hexoxybutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-3,5-dienoic acid (CID 88676002) is (5Z)-7-[(1S,2S,3R,4R)-3-(4-hexoxybutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-3,5-dienoic acid.

What is the SMILES notation for (5Z)-7-[(1S,2S,3R,4R)-3-(4-hexoxybutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-3,5-dienoic acid?

The canonical SMILES for (5Z)-7-[(1S,2S,3R,4R)-3-(4-hexoxybutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-3,5-dienoic acid is CCCCCCOCCCC[C@@H]1[C@H](C/C=C\C=CCC(=O)O)[C@@H]2CC[C@H]1O2.

What is the InChIKey of (5Z)-7-[(1S,2S,3R,4R)-3-(4-hexoxybutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-3,5-dienoic acid?

The InChIKey is ILEBYNSYHSEFBQ-GCPJTXIYSA-N. The full InChI is InChI=1S/C23H38O4/c1-2-3-4-10-17-26-18-11-9-13-20-19(21-15-16-22(20)27-21)12-7-5-6-8-14-23(24)25/h5-8,19-22H,2-4,9-18H2,1H3,(H,24,25)/b7-5-,8-6?/t19-,20+,21-,22+/m0/s1.

What are the key properties of (5Z)-7-[(1S,2S,3R,4R)-3-(4-hexoxybutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-3,5-dienoic acid?

(5Z)-7-[(1S,2S,3R,4R)-3-(4-hexoxybutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-3,5-dienoic acid has a molecular weight of 378.55 g/mol, XLogP of 5.52, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-7-[(1S,2S,3R,4R)-3-(4-hexoxybutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-3,5-dienoic acid is sourced from PubChem (CID 88676002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).