ethyl acetate;6,10,20,24,31,35,45,49-octatert-butylpentadecacyclo[41.7.1.14,8.118,22.129,33.02,42.03,13.014,41.016,39.017,27.028,38.047,51.012,54.026,53.037,52]tetrapentaconta-1(51),2,4(54),5,7,9,11,13,16,18,20,22,24,26(53),27,29(52),30,32,34,36,38,41,43,45,47,49-hexacosaene-15,40-dione

C94H104O6 — CID 139148768

IUPACethyl acetate;6,10,20,24,31,35,45,49-octatert-butylpentadecacyclo[41.7.1.14,8.118,22.129,33.02,42.03,13.014,41.016,39.017,27.028,38.047,51.012,54.026,53.037,52]tetrapentaconta-1(51),2,4(54),5,7,9,11,13,16,18,20,22,24,26(53),27,29(52),30,32,34,36,38,41,43,45,47,49-hexacosaene-15,40-dione
SMILESCC(C)(C)c1cc2cc(C(C)(C)C)cc3c2c(c1)c1c2c(=O)c4c(c(=O)c2c2c5cc(C(C)(C)C)cc6cc(C(C)(C)C)cc(c65)c2c31)c1c2cc(C(C)(C)C)cc3cc(C(C)(C)C)cc(c32)c1c1c2cc(C(C)(C)C)cc3cc(C(C)(C)C)cc(c32)c41.CCOC(C)=O.CCOC(C)=O
InChIInChI=1S/C86H88O2.2C4H8O2/c1-79(2,3)45-25-41-29-49(83(13,14)15)37-57-61(41)53(33-45)65-66-54-34-46(80(4,5)6)26-42-30-50(84(16,17)18)38-58(62(42)54)70(66)74-73(69(57)65)77(87)75-71-59-39-51(85(19,20)21)31-43-27-47(81(7,8)9)35-55(63(43)59)67(71)68-56-36-48(82(10,11)12)28-44-32-52(86(22,23)24)40-60(64(44)56)72(68)76(75)78(74)88;2*1-3-6-4(2)5/h25-40H,1-24H3;2*3H2,1-2H3
InChIKeyOZADDOCCUOPILU-UHFFFAOYSA-N
MW1329.86 g/mol
LogP25.26
Rot. Bonds2

About ethyl acetate;6,10,20,24,31,35,45,49-octatert-butylpentadecacyclo[41.7.1.14,8.118,22.129,33.02,42.03,13.014,41.016,39.017,27.028,38.047,51.012,54.026,53.037,52]tetrapentaconta-1(51),2,4(54),5,7,9,11,13,16,18,20,22,24,26(53),27,29(52),30,32,34,36,38,41,43,45,47,49-hexacosaene-15,40-dione

ethyl acetate;6,10,20,24,31,35,45,49-octatert-butylpentadecacyclo[41.7.1.14,8.118,22.129,33.02,42.03,13.014,41.016,39.017,27.028,38.047,51.012,54.026,53.037,52]tetrapentaconta-1(51),2,4(54),5,7,9,11,13,16,18,20,22,24,26(53),27,29(52),30,32,34,36,38,41,43,45,47,49-hexacosaene-15,40-dione (PubChem CID 139148768) has the molecular formula C94H104O6 and a molecular weight of 1329.86 g/mol. Its IUPAC name is ethyl acetate;6,10,20,24,31,35,45,49-octatert-butylpentadecacyclo[41.7.1.14,8.118,22.129,33.02,42.03,13.014,41.016,39.017,27.028,38.047,51.012,54.026,53.037,52]tetrapentaconta-1(51),2,4(54),5,7,9,11,13,16,18,20,22,24,26(53),27,29(52),30,32,34,36,38,41,43,45,47,49-hexacosaene-15,40-dione.

Molecular Properties

Compound Nameethyl acetate;6,10,20,24,31,35,45,49-octatert-butylpentadecacyclo[41.7.1.14,8.118,22.129,33.02,42.03,13.014,41.016,39.017,27.028,38.047,51.012,54.026,53.037,52]tetrapentaconta-1(51),2,4(54),5,7,9,11,13,16,18,20,22,24,26(53),27,29(52),30,32,34,36,38,41,43,45,47,49-hexacosaene-15,40-dione
PubChem CID139148768
Molecular FormulaC94H104O6
Molecular Weight1329.86 g/mol
Exact Mass1328.78
IUPAC Nameethyl acetate;6,10,20,24,31,35,45,49-octatert-butylpentadecacyclo[41.7.1.14,8.118,22.129,33.02,42.03,13.014,41.016,39.017,27.028,38.047,51.012,54.026,53.037,52]tetrapentaconta-1(51),2,4(54),5,7,9,11,13,16,18,20,22,24,26(53),27,29(52),30,32,34,36,38,41,43,45,47,49-hexacosaene-15,40-dione
SMILESCC(C)(C)c1cc2cc(C(C)(C)C)cc3c2c(c1)c1c2c(=O)c4c(c(=O)c2c2c5cc(C(C)(C)C)cc6cc(C(C)(C)C)cc(c65)c2c31)c1c2cc(C(C)(C)C)cc3cc(C(C)(C)C)cc(c32)c1c1c2cc(C(C)(C)C)cc3cc(C(C)(C)C)cc(c32)c41.CCOC(C)=O.CCOC(C)=O
InChIInChI=1S/C86H88O2.2C4H8O2/c1-79(2,3)45-25-41-29-49(83(13,14)15)37-57-61(41)53(33-45)65-66-54-34-46(80(4,5)6)26-42-30-50(84(16,17)18)38-58(62(42)54)70(66)74-73(69(57)65)77(87)75-71-59-39-51(85(19,20)21)31-43-27-47(81(7,8)9)35-55(63(43)59)67(71)68-56-36-48(82(10,11)12)28-44-32-52(86(22,23)24)40-60(64(44)56)72(68)76(75)78(74)88;2*1-3-6-4(2)5/h25-40H,1-24H3;2*3H2,1-2H3
InChIKeyOZADDOCCUOPILU-UHFFFAOYSA-N
XLogP25.26
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001329.86
LogP ≤ 525.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze ethyl acetate;6,10,20,24,31,35,45,49-octatert-butylpentadecacyclo[41.7.1.14,8.118,22.129,33.02,42.03,13.014,41.016,39.017,27.028,38.047,51.012,54.026,53.037,52]tetrapentaconta-1(51),2,4(54),5,7,9,11,13,16,18,20,22,24,26(53),27,29(52),30,32,34,36,38,41,43,45,47,49-hexacosaene-15,40-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cyclobut-3-ene-1,2-dione;ethyl acetate
CID 160724894
azane;carbonic acid;ethyl acetate
CID 175094152
ethyl acetate;dihydrochloride
CID 21477582
ethyl acetate;methanol
CID 173029748
ethyl acetate;methanol
CID 173278723
ethyl acetate;octacontahydrate
CID 173077486
ethyl acetate;pentacontahydrate
CID 173010597
ethyl acetate;λ2-plumbane
CID 173068495
ethyl acetate;hydroiodide
CID 159926796
ethyl acetate;trihydrochloride
CID 141039771
ethyl acetate;pentahydrate
CID 173286699
ethyl acetate;octacontahydrate
CID 173010859

Frequently Asked Questions

What is the IUPAC name of ethyl acetate;6,10,20,24,31,35,45,49-octatert-butylpentadecacyclo[41.7.1.14,8.118,22.129,33.02,42.03,13.014,41.016,39.017,27.028,38.047,51.012,54.026,53.037,52]tetrapentaconta-1(51),2,4(54),5,7,9,11,13,16,18,20,22,24,26(53),27,29(52),30,32,34,36,38,41,43,45,47,49-hexacosaene-15,40-dione?
The IUPAC name of ethyl acetate;6,10,20,24,31,35,45,49-octatert-butylpentadecacyclo[41.7.1.14,8.118,22.129,33.02,42.03,13.014,41.016,39.017,27.028,38.047,51.012,54.026,53.037,52]tetrapentaconta-1(51),2,4(54),5,7,9,11,13,16,18,20,22,24,26(53),27,29(52),30,32,34,36,38,41,43,45,47,49-hexacosaene-15,40-dione (CID 139148768) is ethyl acetate;6,10,20,24,31,35,45,49-octatert-butylpentadecacyclo[41.7.1.14,8.118,22.129,33.02,42.03,13.014,41.016,39.017,27.028,38.047,51.012,54.026,53.037,52]tetrapentaconta-1(51),2,4(54),5,7,9,11,13,16,18,20,22,24,26(53),27,29(52),30,32,34,36,38,41,43,45,47,49-hexacosaene-15,40-dione.
What is the SMILES notation for ethyl acetate;6,10,20,24,31,35,45,49-octatert-butylpentadecacyclo[41.7.1.14,8.118,22.129,33.02,42.03,13.014,41.016,39.017,27.028,38.047,51.012,54.026,53.037,52]tetrapentaconta-1(51),2,4(54),5,7,9,11,13,16,18,20,22,24,26(53),27,29(52),30,32,34,36,38,41,43,45,47,49-hexacosaene-15,40-dione?
The canonical SMILES for ethyl acetate;6,10,20,24,31,35,45,49-octatert-butylpentadecacyclo[41.7.1.14,8.118,22.129,33.02,42.03,13.014,41.016,39.017,27.028,38.047,51.012,54.026,53.037,52]tetrapentaconta-1(51),2,4(54),5,7,9,11,13,16,18,20,22,24,26(53),27,29(52),30,32,34,36,38,41,43,45,47,49-hexacosaene-15,40-dione is CC(C)(C)c1cc2cc(C(C)(C)C)cc3c2c(c1)c1c2c(=O)c4c(c(=O)c2c2c5cc(C(C)(C)C)cc6cc(C(C)(C)C)cc(c65)c2c31)c1c2cc(C(C)(C)C)cc3cc(C(C)(C)C)cc(c32)c1c1c2cc(C(C)(C)C)cc3cc(C(C)(C)C)cc(c32)c41.CCOC(C)=O.CCOC(C)=O.
What is the InChIKey of ethyl acetate;6,10,20,24,31,35,45,49-octatert-butylpentadecacyclo[41.7.1.14,8.118,22.129,33.02,42.03,13.014,41.016,39.017,27.028,38.047,51.012,54.026,53.037,52]tetrapentaconta-1(51),2,4(54),5,7,9,11,13,16,18,20,22,24,26(53),27,29(52),30,32,34,36,38,41,43,45,47,49-hexacosaene-15,40-dione?
The InChIKey is OZADDOCCUOPILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H88O2.2C4H8O2/c1-79(2,3)45-25-41-29-49(83(13,14)15)37-57-61(41)53(33-45)65-66-54-34-46(80(4,5)6)26-42-30-50(84(16,17)18)38-58(62(42)54)70(66)74-73(69(57)65)77(87)75-71-59-39-51(85(19,20)21)31-43-27-47(81(7,8)9)35-55(63(43)59)67(71)68-56-36-48(82(10,11)12)28-44-32-52(86(22,23)24)40-60(64(44)56)72(68)76(75)78(74)88;2*1-3-6-4(2)5/h25-40H,1-24H3;2*3H2,1-2H3.
What are the key properties of ethyl acetate;6,10,20,24,31,35,45,49-octatert-butylpentadecacyclo[41.7.1.14,8.118,22.129,33.02,42.03,13.014,41.016,39.017,27.028,38.047,51.012,54.026,53.037,52]tetrapentaconta-1(51),2,4(54),5,7,9,11,13,16,18,20,22,24,26(53),27,29(52),30,32,34,36,38,41,43,45,47,49-hexacosaene-15,40-dione?
ethyl acetate;6,10,20,24,31,35,45,49-octatert-butylpentadecacyclo[41.7.1.14,8.118,22.129,33.02,42.03,13.014,41.016,39.017,27.028,38.047,51.012,54.026,53.037,52]tetrapentaconta-1(51),2,4(54),5,7,9,11,13,16,18,20,22,24,26(53),27,29(52),30,32,34,36,38,41,43,45,47,49-hexacosaene-15,40-dione has a molecular weight of 1329.86 g/mol, XLogP of 25.26, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl acetate;6,10,20,24,31,35,45,49-octatert-butylpentadecacyclo[41.7.1.14,8.118,22.129,33.02,42.03,13.014,41.016,39.017,27.028,38.047,51.012,54.026,53.037,52]tetrapentaconta-1(51),2,4(54),5,7,9,11,13,16,18,20,22,24,26(53),27,29(52),30,32,34,36,38,41,43,45,47,49-hexacosaene-15,40-dione is sourced from PubChem (CID 139148768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).