2-[2,2-bis(2-prop-2-enoyloxyethoxymethyl)butoxy]ethyl prop-2-enoate;[3,6,7,10,11-pentakis[[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy]triphenylen-2-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate

C123H128O39 — CID 157293085

IUPAC2-[2,2-bis(2-prop-2-enoyloxyethoxymethyl)butoxy]ethyl prop-2-enoate;[3,6,7,10,11-pentakis[[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy]triphenylen-2-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate
SMILESC=CC(=O)OCCCCOc1ccc(C(=O)Oc2cc3c4cc(OC(=O)c5ccc(OCCCCOC(=O)C=C)cc5)c(OC(=O)c5ccc(OCCCCOC(=O)C=C)cc5)cc4c4cc(OC(=O)c5ccc(OCCCCOC(=O)C=C)cc5)c(OC(=O)c5ccc(OCCCCOC(=O)C=C)cc5)cc4c3cc2OC(=O)c2ccc(OCCCCOC(=O)C=C)cc2)cc1.C=CC(=O)OCCOCC(CC)(COCCOC(=O)C=C)COCCOC(=O)C=C
InChIInChI=1S/C102H96O30.C21H32O9/c1-7-91(103)121-55-19-13-49-115-73-37-25-67(26-38-73)97(109)127-85-61-79-80(62-86(85)128-98(110)68-27-39-74(40-28-68)116-50-14-20-56-122-92(104)8-2)82-64-88(130-100(112)70-31-43-76(44-32-70)118-52-16-22-58-124-94(106)10-4)90(132-102(114)72-35-47-78(48-36-72)120-54-18-24-60-126-96(108)12-6)66-84(82)83-65-89(131-101(113)71-33-45-77(46-34-71)119-53-17-23-59-125-95(107)11-5)87(63-81(79)83)129-99(111)69-29-41-75(42-30-69)117-51-15-21-57-123-93(105)9-3;1-5-18(22)28-12-9-25-15-21(8-4,16-26-10-13-29-19(23)6-2)17-27-11-14-30-20(24)7-3/h7-12,25-48,61-66H,1-6,13-24,49-60H2;5-7H,1-3,8-17H2,4H3
InChIKeyBBALWNZHJRIIDY-UHFFFAOYSA-N
MW2230.34 g/mol
LogP19.41
Rot. Bonds73

About 2-[2,2-bis(2-prop-2-enoyloxyethoxymethyl)butoxy]ethyl prop-2-enoate;[3,6,7,10,11-pentakis[[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy]triphenylen-2-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate

2-[2,2-bis(2-prop-2-enoyloxyethoxymethyl)butoxy]ethyl prop-2-enoate;[3,6,7,10,11-pentakis[[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy]triphenylen-2-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate (PubChem CID 157293085) has the molecular formula C123H128O39 and a molecular weight of 2230.34 g/mol. Its IUPAC name is 2-[2,2-bis(2-prop-2-enoyloxyethoxymethyl)butoxy]ethyl prop-2-enoate;[3,6,7,10,11-pentakis[[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy]triphenylen-2-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate.

Molecular Properties

Compound Name2-[2,2-bis(2-prop-2-enoyloxyethoxymethyl)butoxy]ethyl prop-2-enoate;[3,6,7,10,11-pentakis[[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy]triphenylen-2-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate
PubChem CID157293085
Molecular FormulaC123H128O39
Molecular Weight2230.34 g/mol
Exact Mass2228.80
IUPAC Name2-[2,2-bis(2-prop-2-enoyloxyethoxymethyl)butoxy]ethyl prop-2-enoate;[3,6,7,10,11-pentakis[[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy]triphenylen-2-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate
SMILESC=CC(=O)OCCCCOc1ccc(C(=O)Oc2cc3c4cc(OC(=O)c5ccc(OCCCCOC(=O)C=C)cc5)c(OC(=O)c5ccc(OCCCCOC(=O)C=C)cc5)cc4c4cc(OC(=O)c5ccc(OCCCCOC(=O)C=C)cc5)c(OC(=O)c5ccc(OCCCCOC(=O)C=C)cc5)cc4c3cc2OC(=O)c2ccc(OCCCCOC(=O)C=C)cc2)cc1.C=CC(=O)OCCOCC(CC)(COCCOC(=O)C=C)COCCOC(=O)C=C
InChIInChI=1S/C102H96O30.C21H32O9/c1-7-91(103)121-55-19-13-49-115-73-37-25-67(26-38-73)97(109)127-85-61-79-80(62-86(85)128-98(110)68-27-39-74(40-28-68)116-50-14-20-56-122-92(104)8-2)82-64-88(130-100(112)70-31-43-76(44-32-70)118-52-16-22-58-124-94(106)10-4)90(132-102(114)72-35-47-78(48-36-72)120-54-18-24-60-126-96(108)12-6)66-84(82)83-65-89(131-101(113)71-33-45-77(46-34-71)119-53-17-23-59-125-95(107)11-5)87(63-81(79)83)129-99(111)69-29-41-75(42-30-69)117-51-15-21-57-123-93(105)9-3;1-5-18(22)28-12-9-25-15-21(8-4,16-26-10-13-29-19(23)6-2)17-27-11-14-30-20(24)7-3/h7-12,25-48,61-66H,1-6,13-24,49-60H2;5-7H,1-3,8-17H2,4H3
InChIKeyBBALWNZHJRIIDY-UHFFFAOYSA-N
XLogP19.41
TPSA477.57 Ų
H-Bond Donors
H-Bond Acceptors39
Rotatable Bonds73
Heavy Atoms162
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002230.34
LogP ≤ 519.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1039

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-[2,2-bis(2-prop-2-enoyloxyethoxymethyl)butoxy]ethyl prop-2-enoate;[3,6,7,10,11-pentakis[[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy]triphenylen-2-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2,2-bis(2-prop-2-enoyloxyethoxymethyl)butoxy]ethyl prop-2-enoate;[3,6,7,10,11-pentakis[[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy]triphenylen-2-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate?
The IUPAC name of 2-[2,2-bis(2-prop-2-enoyloxyethoxymethyl)butoxy]ethyl prop-2-enoate;[3,6,7,10,11-pentakis[[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy]triphenylen-2-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate (CID 157293085) is 2-[2,2-bis(2-prop-2-enoyloxyethoxymethyl)butoxy]ethyl prop-2-enoate;[3,6,7,10,11-pentakis[[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy]triphenylen-2-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate.
What is the SMILES notation for 2-[2,2-bis(2-prop-2-enoyloxyethoxymethyl)butoxy]ethyl prop-2-enoate;[3,6,7,10,11-pentakis[[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy]triphenylen-2-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate?
The canonical SMILES for 2-[2,2-bis(2-prop-2-enoyloxyethoxymethyl)butoxy]ethyl prop-2-enoate;[3,6,7,10,11-pentakis[[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy]triphenylen-2-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate is C=CC(=O)OCCCCOc1ccc(C(=O)Oc2cc3c4cc(OC(=O)c5ccc(OCCCCOC(=O)C=C)cc5)c(OC(=O)c5ccc(OCCCCOC(=O)C=C)cc5)cc4c4cc(OC(=O)c5ccc(OCCCCOC(=O)C=C)cc5)c(OC(=O)c5ccc(OCCCCOC(=O)C=C)cc5)cc4c3cc2OC(=O)c2ccc(OCCCCOC(=O)C=C)cc2)cc1.C=CC(=O)OCCOCC(CC)(COCCOC(=O)C=C)COCCOC(=O)C=C.
What is the InChIKey of 2-[2,2-bis(2-prop-2-enoyloxyethoxymethyl)butoxy]ethyl prop-2-enoate;[3,6,7,10,11-pentakis[[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy]triphenylen-2-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate?
The InChIKey is BBALWNZHJRIIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H96O30.C21H32O9/c1-7-91(103)121-55-19-13-49-115-73-37-25-67(26-38-73)97(109)127-85-61-79-80(62-86(85)128-98(110)68-27-39-74(40-28-68)116-50-14-20-56-122-92(104)8-2)82-64-88(130-100(112)70-31-43-76(44-32-70)118-52-16-22-58-124-94(106)10-4)90(132-102(114)72-35-47-78(48-36-72)120-54-18-24-60-126-96(108)12-6)66-84(82)83-65-89(131-101(113)71-33-45-77(46-34-71)119-53-17-23-59-125-95(107)11-5)87(63-81(79)83)129-99(111)69-29-41-75(42-30-69)117-51-15-21-57-123-93(105)9-3;1-5-18(22)28-12-9-25-15-21(8-4,16-26-10-13-29-19(23)6-2)17-27-11-14-30-20(24)7-3/h7-12,25-48,61-66H,1-6,13-24,49-60H2;5-7H,1-3,8-17H2,4H3.
What are the key properties of 2-[2,2-bis(2-prop-2-enoyloxyethoxymethyl)butoxy]ethyl prop-2-enoate;[3,6,7,10,11-pentakis[[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy]triphenylen-2-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate?
2-[2,2-bis(2-prop-2-enoyloxyethoxymethyl)butoxy]ethyl prop-2-enoate;[3,6,7,10,11-pentakis[[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy]triphenylen-2-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate has a molecular weight of 2230.34 g/mol, XLogP of 19.41, 73 rotatable bonds, 0 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-bis(2-prop-2-enoyloxyethoxymethyl)butoxy]ethyl prop-2-enoate;[3,6,7,10,11-pentakis[[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy]triphenylen-2-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate is sourced from PubChem (CID 157293085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).