18-[1-(17-carboxyheptadec-9-enyl)-2-phenylcyclohexa-2,4-dien-1-yl]octadec-9-enoic acid

C48H76O4 — CID 159635188

About 18-[1-(17-carboxyheptadec-9-enyl)-2-phenylcyclohexa-2,4-dien-1-yl]octadec-9-enoic acid

18-[1-(17-carboxyheptadec-9-enyl)-2-phenylcyclohexa-2,4-dien-1-yl]octadec-9-enoic acid (PubChem CID 159635188) has the molecular formula C48H76O4 and a molecular weight of 717.13 g/mol. Its IUPAC name is 18-[1-(17-carboxyheptadec-9-enyl)-2-phenylcyclohexa-2,4-dien-1-yl]octadec-9-enoic acid.

Molecular Properties

• Compound Name: 18-[1-(17-carboxyheptadec-9-enyl)-2-phenylcyclohexa-2,4-dien-1-yl]octadec-9-enoic acid
• PubChem CID: 159635188
• Molecular Formula: C48H76O4
• Molecular Weight: 717.13 g/mol
• Exact Mass: 716.57
• IUPAC Name: 18-[1-(17-carboxyheptadec-9-enyl)-2-phenylcyclohexa-2,4-dien-1-yl]octadec-9-enoic acid
• SMILES: O=C(O)CCCCCCCC=CCCCCCCCCC1(CCCCCCCCC=CCCCCCCCC(=O)O)CC=CC=C1c1ccccc1
• InChI: InChI=1S/C48H76O4/c49-46(50)39-30-23-19-15-11-7-3-1-5-9-13-17-21-25-33-41-48(43-35-32-38-45(48)44-36-28-27-29-37-44)42-34-26-22-18-14-10-6-2-4-8-12-16-20-24-31-40-47(51)52/h1-4,27-29,32,35-38H,5-26,30-31,33-34,39-43H2,(H,49,50)(H,51,52)
• InChIKey: BPAFSTLXOKUOCT-UHFFFAOYSA-N
• XLogP: 15.00
• TPSA: 74.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 35
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.13
LogP ≤ 5	15.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

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 18-[1-(17-carboxyheptadec-9-enyl)-2-phenylcyclohexa-2,4-dien-1-yl]octadec-9-enoic acid?

The IUPAC name of 18-[1-(17-carboxyheptadec-9-enyl)-2-phenylcyclohexa-2,4-dien-1-yl]octadec-9-enoic acid (CID 159635188) is 18-[1-(17-carboxyheptadec-9-enyl)-2-phenylcyclohexa-2,4-dien-1-yl]octadec-9-enoic acid.

What is the SMILES notation for 18-[1-(17-carboxyheptadec-9-enyl)-2-phenylcyclohexa-2,4-dien-1-yl]octadec-9-enoic acid?

The canonical SMILES for 18-[1-(17-carboxyheptadec-9-enyl)-2-phenylcyclohexa-2,4-dien-1-yl]octadec-9-enoic acid is O=C(O)CCCCCCCC=CCCCCCCCCC1(CCCCCCCCC=CCCCCCCCC(=O)O)CC=CC=C1c1ccccc1.

What is the InChIKey of 18-[1-(17-carboxyheptadec-9-enyl)-2-phenylcyclohexa-2,4-dien-1-yl]octadec-9-enoic acid?

The InChIKey is BPAFSTLXOKUOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H76O4/c49-46(50)39-30-23-19-15-11-7-3-1-5-9-13-17-21-25-33-41-48(43-35-32-38-45(48)44-36-28-27-29-37-44)42-34-26-22-18-14-10-6-2-4-8-12-16-20-24-31-40-47(51)52/h1-4,27-29,32,35-38H,5-26,30-31,33-34,39-43H2,(H,49,50)(H,51,52).

What are the key properties of 18-[1-(17-carboxyheptadec-9-enyl)-2-phenylcyclohexa-2,4-dien-1-yl]octadec-9-enoic acid?

18-[1-(17-carboxyheptadec-9-enyl)-2-phenylcyclohexa-2,4-dien-1-yl]octadec-9-enoic acid has a molecular weight of 717.13 g/mol, XLogP of 15.00, 35 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[1-(17-carboxyheptadec-9-enyl)-2-phenylcyclohexa-2,4-dien-1-yl]octadec-9-enoic acid is sourced from PubChem (CID 159635188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).