icosakis(2-prop-2-enoyloxyethyl) 1-methylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylate

C162H206O80 — CID 58241540

About icosakis(2-prop-2-enoyloxyethyl) 1-methylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylate

icosakis(2-prop-2-enoyloxyethyl) 1-methylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylate (PubChem CID 58241540) has the molecular formula C162H206O80 and a molecular weight of 3433.35 g/mol. Its IUPAC name is icosakis(2-prop-2-enoyloxyethyl) 1-methylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylate.

Molecular Properties

• Compound Name: icosakis(2-prop-2-enoyloxyethyl) 1-methylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylate
• PubChem CID: 58241540
• Molecular Formula: C162H206O80
• Molecular Weight: 3433.35 g/mol
• Exact Mass: 3431.21
• IUPAC Name: icosakis(2-prop-2-enoyloxyethyl) 1-methylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylate
• SMILES: C=CC(=O)OCCOC(=O)C(C)CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC)C(=O)OCCOC(=O)C=C)C(=O)OCCOC(=O)C=C)C(=O)OCCOC(=O)C=C)C(=O)OCCOC(=O)C=C)C(=O)OCCOC(=O)C=C)C(=O)OCCOC(=O)C=C)C(=O)OCCOC(=O)C=C)C(=O)OCCOC(=O)C=C)C(=O)OCCOC(=O)C=C)C(=O)OCCOC(=O)C=C)C(=O)OCCOC(=O)C=C)C(=O)OCCOC(=O)C=C)C(=O)OCCOC(=O)C=C)C(=O)OCCOC(=O)C=C)C(=O)OCCOC(=O)C=C)C(=O)OCCOC(=O)C=C)C(=O)OCCOC(=O)C=C)C(=O)OCCOC(=O)C=C)C(=O)OCCOC(=O)C=C
• InChI: InChI=1S/C162H206O80/c1-23-104(144(184)224-65-45-204-124(164)25-3)85-106(146(186)226-67-47-206-126(166)27-5)87-108(148(188)228-69-49-208-128(168)29-7)89-110(150(190)230-71-51-210-130(170)31-9)91-112(152(192)232-73-53-212-132(172)33-11)93-114(154(194)234-75-55-214-134(174)35-13)95-116(156(196)236-77-57-216-136(176)37-15)97-118(158(198)238-79-59-218-138(178)39-17)99-120(160(200)240-81-61-220-140(180)41-19)101-122(162(202)242-83-63-222-142(182)43-21)102-121(161(201)241-82-62-221-141(181)42-20)100-119(159(199)239-80-60-219-139(179)40-18)98-117(157(197)237-78-58-217-137(177)38-16)96-115(155(195)235-76-56-215-135(175)36-14)94-113(153(193)233-74-54-213-133(173)34-12)92-111(151(191)231-72-52-211-131(171)32-10)90-109(149(189)229-70-50-209-129(169)30-8)88-107(147(187)227-68-48-207-127(167)28-6)86-105(145(185)225-66-46-205-125(165)26-4)84-103(22)143(183)223-64-44-203-123(163)24-2/h24-43,103-122H,2-21,23,44-102H2,1,22H3
• InChIKey: IWMJAGXIEBLUON-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 1052.00 Ų
• H-Bond Acceptors: 80
• Rotatable Bonds: 139
• Heavy Atoms: 242
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3433.35
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	80

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of icosakis(2-prop-2-enoyloxyethyl) 1-methylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylate?

The IUPAC name of icosakis(2-prop-2-enoyloxyethyl) 1-methylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylate (CID 58241540) is icosakis(2-prop-2-enoyloxyethyl) 1-methylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylate.

What is the SMILES notation for icosakis(2-prop-2-enoyloxyethyl) 1-methylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylate?

The canonical SMILES for icosakis(2-prop-2-enoyloxyethyl) 1-methylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylate is C=CC(=O)OCCOC(=O)C(C)CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC)C(=O)OCCOC(=O)C=C)C(=O)OCCOC(=O)C=C)C(=O)OCCOC(=O)C=C)C(=O)OCCOC(=O)C=C)C(=O)OCCOC(=O)C=C)C(=O)OCCOC(=O)C=C)C(=O)OCCOC(=O)C=C)C(=O)OCCOC(=O)C=C)C(=O)OCCOC(=O)C=C)C(=O)OCCOC(=O)C=C)C(=O)OCCOC(=O)C=C)C(=O)OCCOC(=O)C=C)C(=O)OCCOC(=O)C=C)C(=O)OCCOC(=O)C=C)C(=O)OCCOC(=O)C=C)C(=O)OCCOC(=O)C=C)C(=O)OCCOC(=O)C=C)C(=O)OCCOC(=O)C=C)C(=O)OCCOC(=O)C=C.

What is the InChIKey of icosakis(2-prop-2-enoyloxyethyl) 1-methylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylate?

The InChIKey is IWMJAGXIEBLUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C162H206O80/c1-23-104(144(184)224-65-45-204-124(164)25-3)85-106(146(186)226-67-47-206-126(166)27-5)87-108(148(188)228-69-49-208-128(168)29-7)89-110(150(190)230-71-51-210-130(170)31-9)91-112(152(192)232-73-53-212-132(172)33-11)93-114(154(194)234-75-55-214-134(174)35-13)95-116(156(196)236-77-57-216-136(176)37-15)97-118(158(198)238-79-59-218-138(178)39-17)99-120(160(200)240-81-61-220-140(180)41-19)101-122(162(202)242-83-63-222-142(182)43-21)102-121(161(201)241-82-62-221-141(181)42-20)100-119(159(199)239-80-60-219-139(179)40-18)98-117(157(197)237-78-58-217-137(177)38-16)96-115(155(195)235-76-56-215-135(175)36-14)94-113(153(193)233-74-54-213-133(173)34-12)92-111(151(191)231-72-52-211-131(171)32-10)90-109(149(189)229-70-50-209-129(169)30-8)88-107(147(187)227-68-48-207-127(167)28-6)86-105(145(185)225-66-46-205-125(165)26-4)84-103(22)143(183)223-64-44-203-123(163)24-2/h24-43,103-122H,2-21,23,44-102H2,1,22H3.

What are the key properties of icosakis(2-prop-2-enoyloxyethyl) 1-methylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylate?

icosakis(2-prop-2-enoyloxyethyl) 1-methylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylate has a molecular weight of 3433.35 g/mol, XLogP of 6.60, 139 rotatable bonds, 0 hydrogen bond donors, and 80 hydrogen bond acceptors.

Where does this data come from?

All data for icosakis(2-prop-2-enoyloxyethyl) 1-methylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylate is sourced from PubChem (CID 58241540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).