pentadecakis(1-ethylcyclopentyl) 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-hexadecamethylhentriacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecacarboxylate

C167H276O30 — CID 88551593

About pentadecakis(1-ethylcyclopentyl) 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-hexadecamethylhentriacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecacarboxylate

pentadecakis(1-ethylcyclopentyl) 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-hexadecamethylhentriacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecacarboxylate (PubChem CID 88551593) has the molecular formula C167H276O30 and a molecular weight of 2764.01 g/mol. Its IUPAC name is pentadecakis(1-ethylcyclopentyl) 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-hexadecamethylhentriacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecacarboxylate.

Molecular Properties

• Compound Name: pentadecakis(1-ethylcyclopentyl) 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-hexadecamethylhentriacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecacarboxylate
• PubChem CID: 88551593
• Molecular Formula: C167H276O30
• Molecular Weight: 2764.01 g/mol
• Exact Mass: 2762.01
• IUPAC Name: pentadecakis(1-ethylcyclopentyl) 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-hexadecamethylhentriacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecacarboxylate
• SMILES: CCC1(OC(=O)C(C)(C)CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC)C(=O)OC2(CC)CCCC2)C(=O)OC2(CC)CCCC2)C(=O)OC2(CC)CCCC2)C(=O)OC2(CC)CCCC2)C(=O)OC2(CC)CCCC2)C(=O)OC2(CC)CCCC2)C(=O)OC2(CC)CCCC2)C(=O)OC2(CC)CCCC2)C(=O)OC2(CC)CCCC2)C(=O)OC2(CC)CCCC2)C(=O)OC2(CC)CCCC2)C(=O)OC2(CC)CCCC2)C(=O)OC2(CC)CCCC2)C(=O)OC2(CC)CCCC2)CCCC1
• InChI: InChI=1S/C167H276O30/c1-33-139(19,124(169)184-154(35-3)81-51-52-82-154)110-141(21,126(171)186-156(37-5)85-55-56-86-156)112-143(23,128(173)188-158(39-7)89-59-60-90-158)114-145(25,130(175)190-160(41-9)93-63-64-94-160)116-147(27,132(177)192-162(43-11)97-67-68-98-162)118-149(29,134(179)194-164(45-13)101-71-72-102-164)120-151(31,136(181)196-166(47-15)105-75-76-106-166)122-152(32,137(182)197-167(48-16)107-77-78-108-167)121-150(30,135(180)195-165(46-14)103-73-74-104-165)119-148(28,133(178)193-163(44-12)99-69-70-100-163)117-146(26,131(176)191-161(42-10)95-65-66-96-161)115-144(24,129(174)189-159(40-8)91-61-62-92-159)113-142(22,127(172)187-157(38-6)87-57-58-88-157)111-140(20,125(170)185-155(36-4)83-53-54-84-155)109-138(17,18)123(168)183-153(34-2)79-49-50-80-153/h33-122H2,1-32H3
• InChIKey: MXCCEKWVQCKGMS-UHFFFAOYSA-N
• XLogP: 40.96
• TPSA: 394.50 Ų
• H-Bond Acceptors: 30
• Rotatable Bonds: 74
• Heavy Atoms: 197
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2764.01
LogP ≤ 5	40.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of pentadecakis(1-ethylcyclopentyl) 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-hexadecamethylhentriacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecacarboxylate?

The IUPAC name of pentadecakis(1-ethylcyclopentyl) 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-hexadecamethylhentriacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecacarboxylate (CID 88551593) is pentadecakis(1-ethylcyclopentyl) 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-hexadecamethylhentriacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecacarboxylate.

What is the SMILES notation for pentadecakis(1-ethylcyclopentyl) 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-hexadecamethylhentriacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecacarboxylate?

The canonical SMILES for pentadecakis(1-ethylcyclopentyl) 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-hexadecamethylhentriacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecacarboxylate is CCC1(OC(=O)C(C)(C)CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC)C(=O)OC2(CC)CCCC2)C(=O)OC2(CC)CCCC2)C(=O)OC2(CC)CCCC2)C(=O)OC2(CC)CCCC2)C(=O)OC2(CC)CCCC2)C(=O)OC2(CC)CCCC2)C(=O)OC2(CC)CCCC2)C(=O)OC2(CC)CCCC2)C(=O)OC2(CC)CCCC2)C(=O)OC2(CC)CCCC2)C(=O)OC2(CC)CCCC2)C(=O)OC2(CC)CCCC2)C(=O)OC2(CC)CCCC2)C(=O)OC2(CC)CCCC2)CCCC1.

What is the InChIKey of pentadecakis(1-ethylcyclopentyl) 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-hexadecamethylhentriacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecacarboxylate?

The InChIKey is MXCCEKWVQCKGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C167H276O30/c1-33-139(19,124(169)184-154(35-3)81-51-52-82-154)110-141(21,126(171)186-156(37-5)85-55-56-86-156)112-143(23,128(173)188-158(39-7)89-59-60-90-158)114-145(25,130(175)190-160(41-9)93-63-64-94-160)116-147(27,132(177)192-162(43-11)97-67-68-98-162)118-149(29,134(179)194-164(45-13)101-71-72-102-164)120-151(31,136(181)196-166(47-15)105-75-76-106-166)122-152(32,137(182)197-167(48-16)107-77-78-108-167)121-150(30,135(180)195-165(46-14)103-73-74-104-165)119-148(28,133(178)193-163(44-12)99-69-70-100-163)117-146(26,131(176)191-161(42-10)95-65-66-96-161)115-144(24,129(174)189-159(40-8)91-61-62-92-159)113-142(22,127(172)187-157(38-6)87-57-58-88-157)111-140(20,125(170)185-155(36-4)83-53-54-84-155)109-138(17,18)123(168)183-153(34-2)79-49-50-80-153/h33-122H2,1-32H3.

What are the key properties of pentadecakis(1-ethylcyclopentyl) 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-hexadecamethylhentriacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecacarboxylate?

pentadecakis(1-ethylcyclopentyl) 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-hexadecamethylhentriacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecacarboxylate has a molecular weight of 2764.01 g/mol, XLogP of 40.96, 74 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for pentadecakis(1-ethylcyclopentyl) 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-hexadecamethylhentriacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecacarboxylate is sourced from PubChem (CID 88551593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).