2-(2-methylprop-2-enoyloxy)ethyl 5-[4-hexyl-5-[4-hexyl-5-[4-hexyl-5-[5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate

C52H64O8S5 — CID 58978180

IUPAC2-(2-methylprop-2-enoyloxy)ethyl 5-[4-hexyl-5-[4-hexyl-5-[4-hexyl-5-[5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate
SMILESC=C(C)C(=O)OCCOC(=O)c1ccc(-c2cc(CCCCCC)c(-c3cc(CCCCCC)c(-c4cc(CCCCCC)c(-c5ccc(C(=O)OCCOC(=O)C(=C)C)s5)s4)s3)s2)s1
InChIInChI=1S/C52H64O8S5/c1-8-11-14-17-20-36-31-43(39-23-25-41(61-39)51(55)59-29-27-57-49(53)34(4)5)63-47(36)44-33-38(22-19-16-13-10-3)48(65-44)45-32-37(21-18-15-12-9-2)46(64-45)40-24-26-42(62-40)52(56)60-30-28-58-50(54)35(6)7/h23-26,31-33H,4,6,8-22,27-30H2,1-3,5,7H3
InChIKeyZOASPEXAQIBHEP-UHFFFAOYSA-N
MW977.41 g/mol
LogP15.58
Rot. Bonds29

About 2-(2-methylprop-2-enoyloxy)ethyl 5-[4-hexyl-5-[4-hexyl-5-[4-hexyl-5-[5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate

2-(2-methylprop-2-enoyloxy)ethyl 5-[4-hexyl-5-[4-hexyl-5-[4-hexyl-5-[5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate (PubChem CID 58978180) has the molecular formula C52H64O8S5 and a molecular weight of 977.41 g/mol. Its IUPAC name is 2-(2-methylprop-2-enoyloxy)ethyl 5-[4-hexyl-5-[4-hexyl-5-[4-hexyl-5-[5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate.

Molecular Properties

Compound Name2-(2-methylprop-2-enoyloxy)ethyl 5-[4-hexyl-5-[4-hexyl-5-[4-hexyl-5-[5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate
PubChem CID58978180
Molecular FormulaC52H64O8S5
Molecular Weight977.41 g/mol
Exact Mass976.32
IUPAC Name2-(2-methylprop-2-enoyloxy)ethyl 5-[4-hexyl-5-[4-hexyl-5-[4-hexyl-5-[5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate
SMILESC=C(C)C(=O)OCCOC(=O)c1ccc(-c2cc(CCCCCC)c(-c3cc(CCCCCC)c(-c4cc(CCCCCC)c(-c5ccc(C(=O)OCCOC(=O)C(=C)C)s5)s4)s3)s2)s1
InChIInChI=1S/C52H64O8S5/c1-8-11-14-17-20-36-31-43(39-23-25-41(61-39)51(55)59-29-27-57-49(53)34(4)5)63-47(36)44-33-38(22-19-16-13-10-3)48(65-44)45-32-37(21-18-15-12-9-2)46(64-45)40-24-26-42(62-40)52(56)60-30-28-58-50(54)35(6)7/h23-26,31-33H,4,6,8-22,27-30H2,1-3,5,7H3
InChIKeyZOASPEXAQIBHEP-UHFFFAOYSA-N
XLogP15.58
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds29
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500977.41
LogP ≤ 515.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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'}

Analyze 2-(2-methylprop-2-enoyloxy)ethyl 5-[4-hexyl-5-[4-hexyl-5-[4-hexyl-5-[5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate with MolForge

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Related Compounds

benzyl 5-[5-[5-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-4-octylthiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate
CID 100915357
octyl (E)-2-cyano-3-[5-[5-[5-[5-[5-[5-[5-[(E)-2-cyano-3-octoxy-3-oxoprop-1-enyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]prop-2-enoate
CID 102229301
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;tridecane
CID 87383190
3-octadecyl-5-[3-octadecyl-5-[5-[4-octadecyl-5-[4-octadecyl-5-[5-[5-[3-octadecyl-5-(3-octadecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-[5-[5-[3-octadecyl-5-(3-octadecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 100961610
[3,5-bis[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]methyl 5-[5-[5-[5-[5-[3,5-bis[[3,5-bis(hydroxymethyl)phenoxy]methyl]phenyl]thiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate
CID 101263308
2-bromo-5-[5-[5-[5-[5-(5-bromo-4-hexylthiophen-2-yl)-3-hexylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-hexylthiophen-2-yl]-3-hexylthiophene
CID 102588392
5-[4-(2-methylprop-2-enoyloxy)butoxycarbonyl]thiophene-2-carboxylic acid
CID 70233901
2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 5-[5-[5-[5-(5-acetylthiophen-2-yl)thiophen-2-yl]-3,4-dihexylthiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate
CID 100934245
3,12,25,34-tetraoctyl-45,46,47,48,49,50,51,52,53,54-decathiaundecacyclo[40.2.1.12,5.16,9.110,13.114,17.120,23.124,27.128,31.132,35.136,39]tetrapentaconta-1(44),2,4,6,8,10,12,14,16,20,22,24,26,28,30,32,34,36,38,42-icosaene
CID 101094736
6-[5-[5-[5-[5-[5-[6-(2-methylprop-2-enoyloxy)hexyl]thiophen-2-yl]thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]hexyl 2-methylprop-2-enoate
CID 58991631
2-(2-methylprop-2-enoyloxy)ethyl 5-[5-[5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl thiophene-2-carboxylate;thiophene;trichloroiron
CID 160861948
2-[2,5-bis(5-octylthiophen-2-yl)thiophen-3-yl]ethanol
CID 640124

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enoyloxy)ethyl 5-[4-hexyl-5-[4-hexyl-5-[4-hexyl-5-[5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate?
The IUPAC name of 2-(2-methylprop-2-enoyloxy)ethyl 5-[4-hexyl-5-[4-hexyl-5-[4-hexyl-5-[5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate (CID 58978180) is 2-(2-methylprop-2-enoyloxy)ethyl 5-[4-hexyl-5-[4-hexyl-5-[4-hexyl-5-[5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate.
What is the SMILES notation for 2-(2-methylprop-2-enoyloxy)ethyl 5-[4-hexyl-5-[4-hexyl-5-[4-hexyl-5-[5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate?
The canonical SMILES for 2-(2-methylprop-2-enoyloxy)ethyl 5-[4-hexyl-5-[4-hexyl-5-[4-hexyl-5-[5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate is C=C(C)C(=O)OCCOC(=O)c1ccc(-c2cc(CCCCCC)c(-c3cc(CCCCCC)c(-c4cc(CCCCCC)c(-c5ccc(C(=O)OCCOC(=O)C(=C)C)s5)s4)s3)s2)s1.
What is the InChIKey of 2-(2-methylprop-2-enoyloxy)ethyl 5-[4-hexyl-5-[4-hexyl-5-[4-hexyl-5-[5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate?
The InChIKey is ZOASPEXAQIBHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H64O8S5/c1-8-11-14-17-20-36-31-43(39-23-25-41(61-39)51(55)59-29-27-57-49(53)34(4)5)63-47(36)44-33-38(22-19-16-13-10-3)48(65-44)45-32-37(21-18-15-12-9-2)46(64-45)40-24-26-42(62-40)52(56)60-30-28-58-50(54)35(6)7/h23-26,31-33H,4,6,8-22,27-30H2,1-3,5,7H3.
What are the key properties of 2-(2-methylprop-2-enoyloxy)ethyl 5-[4-hexyl-5-[4-hexyl-5-[4-hexyl-5-[5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate?
2-(2-methylprop-2-enoyloxy)ethyl 5-[4-hexyl-5-[4-hexyl-5-[4-hexyl-5-[5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate has a molecular weight of 977.41 g/mol, XLogP of 15.58, 29 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enoyloxy)ethyl 5-[4-hexyl-5-[4-hexyl-5-[4-hexyl-5-[5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate is sourced from PubChem (CID 58978180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).