dinonahectan-9-yl benzene-1,2-dicarboxylate

C226H442O4 — CID 139762193

IUPACdinonahectan-9-yl benzene-1,2-dicarboxylate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(CCCCCCCC)OC(=O)c1ccccc1C(=O)OC(CCCCCCCC)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C226H442O4/c1-5-9-13-17-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-85-87-89-91-93-95-97-99-101-103-105-107-109-111-113-115-117-119-121-123-125-127-129-131-133-135-137-139-141-143-145-147-149-151-153-155-157-159-161-163-165-167-169-171-173-175-177-179-181-183-185-187-189-191-193-195-197-199-201-203-207-211-217-221(215-209-205-19-15-11-7-3)229-225(227)223-219-213-214-220-224(223)226(228)230-222(216-210-206-20-16-12-8-4)218-212-208-204-202-200-198-196-194-192-190-188-186-184-182-180-178-176-174-172-170-168-166-164-162-160-158-156-154-152-150-148-146-144-142-140-138-136-134-132-130-128-126-124-122-120-118-116-114-112-110-108-106-104-102-100-98-96-94-92-90-88-86-84-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-18-14-10-6-2/h213-214,219-222H,5-212,215-218H2,1-4H3
InChIKeyRIJOVYVAPLXZIB-UHFFFAOYSA-N
MW3224.02 g/mol
LogP85.52
Rot. Bonds216

About dinonahectan-9-yl benzene-1,2-dicarboxylate

dinonahectan-9-yl benzene-1,2-dicarboxylate (PubChem CID 139762193) has the molecular formula C226H442O4 and a molecular weight of 3224.02 g/mol. Its IUPAC name is dinonahectan-9-yl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedinonahectan-9-yl benzene-1,2-dicarboxylate
PubChem CID139762193
Molecular FormulaC226H442O4
Molecular Weight3224.02 g/mol
Exact Mass3221.44
IUPAC Namedinonahectan-9-yl benzene-1,2-dicarboxylate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(CCCCCCCC)OC(=O)c1ccccc1C(=O)OC(CCCCCCCC)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C226H442O4/c1-5-9-13-17-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-85-87-89-91-93-95-97-99-101-103-105-107-109-111-113-115-117-119-121-123-125-127-129-131-133-135-137-139-141-143-145-147-149-151-153-155-157-159-161-163-165-167-169-171-173-175-177-179-181-183-185-187-189-191-193-195-197-199-201-203-207-211-217-221(215-209-205-19-15-11-7-3)229-225(227)223-219-213-214-220-224(223)226(228)230-222(216-210-206-20-16-12-8-4)218-212-208-204-202-200-198-196-194-192-190-188-186-184-182-180-178-176-174-172-170-168-166-164-162-160-158-156-154-152-150-148-146-144-142-140-138-136-134-132-130-128-126-124-122-120-118-116-114-112-110-108-106-104-102-100-98-96-94-92-90-88-86-84-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-18-14-10-6-2/h213-214,219-222H,5-212,215-218H2,1-4H3
InChIKeyRIJOVYVAPLXZIB-UHFFFAOYSA-N
XLogP85.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds216
Heavy Atoms230
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003224.02
LogP ≤ 585.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ditetratriacontan-9-yl benzene-1,2-dicarboxylate
CID 174790741
ditricosan-12-yl benzene-1,2-dicarboxylate
CID 66936794
2-tetradecan-7-yloxycarbonylbenzoic acid
CID 54069782
dinonan-3-yl benzene-1,2-dicarboxylate
CID 66874656
2-O-hexadecan-8-yl 1-O-undecyl benzene-1,2-dicarboxylate
CID 142660148
pentadecan-6-yl 2-chlorobenzoate
CID 531611
2-(2-methylpentadecan-7-yloxycarbonyl)benzoic acid
CID 141208728
tetradecan-5-yl 2-methylbenzoate
CID 531583
tetradecan-4-yl 2-chlorobenzoate
CID 531605
pentadecan-5-yl 2-methoxybenzoate
CID 531554
2-(1-chlorooctan-3-yloxycarbonyl)benzoic acid
CID 69030749
2-O-octan-3-yl 1-O-undecyl benzene-1,2-dicarboxylate
CID 91720849

Frequently Asked Questions

What is the IUPAC name of dinonahectan-9-yl benzene-1,2-dicarboxylate?
The IUPAC name of dinonahectan-9-yl benzene-1,2-dicarboxylate (CID 139762193) is dinonahectan-9-yl benzene-1,2-dicarboxylate.
What is the SMILES notation for dinonahectan-9-yl benzene-1,2-dicarboxylate?
The canonical SMILES for dinonahectan-9-yl benzene-1,2-dicarboxylate is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(CCCCCCCC)OC(=O)c1ccccc1C(=O)OC(CCCCCCCC)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of dinonahectan-9-yl benzene-1,2-dicarboxylate?
The InChIKey is RIJOVYVAPLXZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C226H442O4/c1-5-9-13-17-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-85-87-89-91-93-95-97-99-101-103-105-107-109-111-113-115-117-119-121-123-125-127-129-131-133-135-137-139-141-143-145-147-149-151-153-155-157-159-161-163-165-167-169-171-173-175-177-179-181-183-185-187-189-191-193-195-197-199-201-203-207-211-217-221(215-209-205-19-15-11-7-3)229-225(227)223-219-213-214-220-224(223)226(228)230-222(216-210-206-20-16-12-8-4)218-212-208-204-202-200-198-196-194-192-190-188-186-184-182-180-178-176-174-172-170-168-166-164-162-160-158-156-154-152-150-148-146-144-142-140-138-136-134-132-130-128-126-124-122-120-118-116-114-112-110-108-106-104-102-100-98-96-94-92-90-88-86-84-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-18-14-10-6-2/h213-214,219-222H,5-212,215-218H2,1-4H3.
What are the key properties of dinonahectan-9-yl benzene-1,2-dicarboxylate?
dinonahectan-9-yl benzene-1,2-dicarboxylate has a molecular weight of 3224.02 g/mol, XLogP of 85.52, 216 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dinonahectan-9-yl benzene-1,2-dicarboxylate is sourced from PubChem (CID 139762193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).