(E)-11-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]-2-(7,7,8,8,8-pentafluorooctyl)undec-9-enoic acid

C39H53F5O7 — CID 18544018

About (E)-11-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]-2-(7,7,8,8,8-pentafluorooctyl)undec-9-enoic acid

(E)-11-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]-2-(7,7,8,8,8-pentafluorooctyl)undec-9-enoic acid (PubChem CID 18544018) has the molecular formula C39H53F5O7 and a molecular weight of 728.84 g/mol. Its IUPAC name is (E)-11-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]-2-(7,7,8,8,8-pentafluorooctyl)undec-9-enoic acid.

Molecular Properties

• Compound Name: (E)-11-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]-2-(7,7,8,8,8-pentafluorooctyl)undec-9-enoic acid
• PubChem CID: 18544018
• Molecular Formula: C39H53F5O7
• Molecular Weight: 728.84 g/mol
• Exact Mass: 728.37
• IUPAC Name: (E)-11-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]-2-(7,7,8,8,8-pentafluorooctyl)undec-9-enoic acid
• SMILES: COCOc1ccc(C2(C)COc3cc(OCOC)ccc3C2C/C=C/CCCCCCC(CCCCCCC(F)(F)C(F)(F)F)C(=O)O)cc1
• InChI: InChI=1S/C39H53F5O7/c1-37(30-18-20-31(21-19-30)50-27-47-2)26-49-35-25-32(51-28-48-3)22-23-33(35)34(37)17-13-8-6-4-5-7-11-15-29(36(45)46)16-12-9-10-14-24-38(40,41)39(42,43)44/h8,13,18-23,25,29,34H,4-7,9-12,14-17,24,26-28H2,1-3H3,(H,45,46)/b13-8+
• InChIKey: XAJCAOBDFYUMMJ-MDWZMJQESA-N
• XLogP: 10.61
• TPSA: 83.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 24
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.84
LogP ≤ 5	10.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-11-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]-2-(7,7,8,8,8-pentafluorooctyl)undec-9-enoic acid?

The IUPAC name of (E)-11-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]-2-(7,7,8,8,8-pentafluorooctyl)undec-9-enoic acid (CID 18544018) is (E)-11-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]-2-(7,7,8,8,8-pentafluorooctyl)undec-9-enoic acid.

What is the SMILES notation for (E)-11-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]-2-(7,7,8,8,8-pentafluorooctyl)undec-9-enoic acid?

The canonical SMILES for (E)-11-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]-2-(7,7,8,8,8-pentafluorooctyl)undec-9-enoic acid is COCOc1ccc(C2(C)COc3cc(OCOC)ccc3C2C/C=C/CCCCCCC(CCCCCCC(F)(F)C(F)(F)F)C(=O)O)cc1.

What is the InChIKey of (E)-11-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]-2-(7,7,8,8,8-pentafluorooctyl)undec-9-enoic acid?

The InChIKey is XAJCAOBDFYUMMJ-MDWZMJQESA-N. The full InChI is InChI=1S/C39H53F5O7/c1-37(30-18-20-31(21-19-30)50-27-47-2)26-49-35-25-32(51-28-48-3)22-23-33(35)34(37)17-13-8-6-4-5-7-11-15-29(36(45)46)16-12-9-10-14-24-38(40,41)39(42,43)44/h8,13,18-23,25,29,34H,4-7,9-12,14-17,24,26-28H2,1-3H3,(H,45,46)/b13-8+.

What are the key properties of (E)-11-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]-2-(7,7,8,8,8-pentafluorooctyl)undec-9-enoic acid?

(E)-11-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]-2-(7,7,8,8,8-pentafluorooctyl)undec-9-enoic acid has a molecular weight of 728.84 g/mol, XLogP of 10.61, 24 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-11-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]-2-(7,7,8,8,8-pentafluorooctyl)undec-9-enoic acid is sourced from PubChem (CID 18544018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).