bis(98-methylnonanonacontyl) benzene-1,2-dicarboxylate

C208H406O4 — CID 87582689

About bis(98-methylnonanonacontyl) benzene-1,2-dicarboxylate

bis(98-methylnonanonacontyl) benzene-1,2-dicarboxylate (PubChem CID 87582689) has the molecular formula C208H406O4 and a molecular weight of 2971.53 g/mol. Its IUPAC name is bis(98-methylnonanonacontyl) benzene-1,2-dicarboxylate.

Molecular Properties

• Compound Name: bis(98-methylnonanonacontyl) benzene-1,2-dicarboxylate
• PubChem CID: 87582689
• Molecular Formula: C208H406O4
• Molecular Weight: 2971.53 g/mol
• Exact Mass: 2969.16
• IUPAC Name: bis(98-methylnonanonacontyl) benzene-1,2-dicarboxylate
• SMILES: CC(C)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C208H406O4/c1-203(2)197-191-187-183-179-175-171-167-163-159-155-151-147-143-139-135-131-127-123-119-115-111-107-103-99-95-91-87-83-79-75-71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69-73-77-81-85-89-93-97-101-105-109-113-117-121-125-129-133-137-141-145-149-153-157-161-165-169-173-177-181-185-189-195-201-211-207(209)205-199-193-194-200-206(205)208(210)212-202-196-190-186-182-178-174-170-166-162-158-154-150-146-142-138-134-130-126-122-118-114-110-106-102-98-94-90-86-82-78-74-70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-8-12-16-20-24-28-32-36-40-44-48-52-56-60-64-68-72-76-80-84-88-92-96-100-104-108-112-116-120-124-128-132-136-140-144-148-152-156-160-164-168-172-176-180-184-188-192-198-204(3)4/h193-194,199-200,203-204H,5-192,195-198,201-202H2,1-4H3
• InChIKey: WJMGPMIQBUKDRL-UHFFFAOYSA-N
• XLogP: 78.21
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 198
• Heavy Atoms: 212
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2971.53
LogP ≤ 5	78.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(98-methylnonanonacontyl) benzene-1,2-dicarboxylate?

The IUPAC name of bis(98-methylnonanonacontyl) benzene-1,2-dicarboxylate (CID 87582689) is bis(98-methylnonanonacontyl) benzene-1,2-dicarboxylate.

What is the SMILES notation for bis(98-methylnonanonacontyl) benzene-1,2-dicarboxylate?

The canonical SMILES for bis(98-methylnonanonacontyl) benzene-1,2-dicarboxylate is CC(C)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C.

What is the InChIKey of bis(98-methylnonanonacontyl) benzene-1,2-dicarboxylate?

The InChIKey is WJMGPMIQBUKDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C208H406O4/c1-203(2)197-191-187-183-179-175-171-167-163-159-155-151-147-143-139-135-131-127-123-119-115-111-107-103-99-95-91-87-83-79-75-71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69-73-77-81-85-89-93-97-101-105-109-113-117-121-125-129-133-137-141-145-149-153-157-161-165-169-173-177-181-185-189-195-201-211-207(209)205-199-193-194-200-206(205)208(210)212-202-196-190-186-182-178-174-170-166-162-158-154-150-146-142-138-134-130-126-122-118-114-110-106-102-98-94-90-86-82-78-74-70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-8-12-16-20-24-28-32-36-40-44-48-52-56-60-64-68-72-76-80-84-88-92-96-100-104-108-112-116-120-124-128-132-136-140-144-148-152-156-160-164-168-172-176-180-184-188-192-198-204(3)4/h193-194,199-200,203-204H,5-192,195-198,201-202H2,1-4H3.

What are the key properties of bis(98-methylnonanonacontyl) benzene-1,2-dicarboxylate?

bis(98-methylnonanonacontyl) benzene-1,2-dicarboxylate has a molecular weight of 2971.53 g/mol, XLogP of 78.21, 198 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for bis(98-methylnonanonacontyl) benzene-1,2-dicarboxylate is sourced from PubChem (CID 87582689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).