(Z)-18-[3-[(Z)-17-carboxyheptadec-10-enoxy]-5-[(dimethylamino)methyl]phenoxy]octadec-8-enoic acid

C45H77NO6 — CID 154406294

About (Z)-18-[3-[(Z)-17-carboxyheptadec-10-enoxy]-5-[(dimethylamino)methyl]phenoxy]octadec-8-enoic acid

(Z)-18-[3-[(Z)-17-carboxyheptadec-10-enoxy]-5-[(dimethylamino)methyl]phenoxy]octadec-8-enoic acid (PubChem CID 154406294) has the molecular formula C45H77NO6 and a molecular weight of 728.11 g/mol. Its IUPAC name is (Z)-18-[3-[(Z)-17-carboxyheptadec-10-enoxy]-5-[(dimethylamino)methyl]phenoxy]octadec-8-enoic acid.

Molecular Properties

• Compound Name: (Z)-18-[3-[(Z)-17-carboxyheptadec-10-enoxy]-5-[(dimethylamino)methyl]phenoxy]octadec-8-enoic acid
• PubChem CID: 154406294
• Molecular Formula: C45H77NO6
• Molecular Weight: 728.11 g/mol
• Exact Mass: 727.58
• IUPAC Name: (Z)-18-[3-[(Z)-17-carboxyheptadec-10-enoxy]-5-[(dimethylamino)methyl]phenoxy]octadec-8-enoic acid
• SMILES: CN(C)Cc1cc(OCCCCCCCCC/C=C\CCCCCCC(=O)O)cc(OCCCCCCCCC/C=C\CCCCCCC(=O)O)c1
• InChI: InChI=1S/C45H77NO6/c1-46(2)40-41-37-42(51-35-31-27-23-19-15-11-7-3-5-9-13-17-21-25-29-33-44(47)48)39-43(38-41)52-36-32-28-24-20-16-12-8-4-6-10-14-18-22-26-30-34-45(49)50/h5-6,9-10,37-39H,3-4,7-8,11-36,40H2,1-2H3,(H,47,48)(H,49,50)/b9-5-,10-6-
• InChIKey: CBLUVTRWJVNUEM-OZDSWYPASA-N
• XLogP: 12.71
• TPSA: 96.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 38
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.11
LogP ≤ 5	12.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-18-[3-[(Z)-17-carboxyheptadec-10-enoxy]-5-[(dimethylamino)methyl]phenoxy]octadec-8-enoic acid?

The IUPAC name of (Z)-18-[3-[(Z)-17-carboxyheptadec-10-enoxy]-5-[(dimethylamino)methyl]phenoxy]octadec-8-enoic acid (CID 154406294) is (Z)-18-[3-[(Z)-17-carboxyheptadec-10-enoxy]-5-[(dimethylamino)methyl]phenoxy]octadec-8-enoic acid.

What is the SMILES notation for (Z)-18-[3-[(Z)-17-carboxyheptadec-10-enoxy]-5-[(dimethylamino)methyl]phenoxy]octadec-8-enoic acid?

The canonical SMILES for (Z)-18-[3-[(Z)-17-carboxyheptadec-10-enoxy]-5-[(dimethylamino)methyl]phenoxy]octadec-8-enoic acid is CN(C)Cc1cc(OCCCCCCCCC/C=C\CCCCCCC(=O)O)cc(OCCCCCCCCC/C=C\CCCCCCC(=O)O)c1.

What is the InChIKey of (Z)-18-[3-[(Z)-17-carboxyheptadec-10-enoxy]-5-[(dimethylamino)methyl]phenoxy]octadec-8-enoic acid?

The InChIKey is CBLUVTRWJVNUEM-OZDSWYPASA-N. The full InChI is InChI=1S/C45H77NO6/c1-46(2)40-41-37-42(51-35-31-27-23-19-15-11-7-3-5-9-13-17-21-25-29-33-44(47)48)39-43(38-41)52-36-32-28-24-20-16-12-8-4-6-10-14-18-22-26-30-34-45(49)50/h5-6,9-10,37-39H,3-4,7-8,11-36,40H2,1-2H3,(H,47,48)(H,49,50)/b9-5-,10-6-.

What are the key properties of (Z)-18-[3-[(Z)-17-carboxyheptadec-10-enoxy]-5-[(dimethylamino)methyl]phenoxy]octadec-8-enoic acid?

(Z)-18-[3-[(Z)-17-carboxyheptadec-10-enoxy]-5-[(dimethylamino)methyl]phenoxy]octadec-8-enoic acid has a molecular weight of 728.11 g/mol, XLogP of 12.71, 38 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-18-[3-[(Z)-17-carboxyheptadec-10-enoxy]-5-[(dimethylamino)methyl]phenoxy]octadec-8-enoic acid is sourced from PubChem (CID 154406294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).