1,4-bis(ethenyl)benzene;tris(butan-2-ylbenzene);1-butan-2-yl-4-ethenylbenzene;(4-butan-2-ylphenyl) prop-2-enoate;hex-5-enyl prop-2-enoate;[4-prop-2-enoyloxy-3-[[4-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)butoxy]methyl]-3-(prop-2-enoyloxymethyl)butyl] prop-2-enoate

C104H136O17 — CID 158487867

IUPAC1,4-bis(ethenyl)benzene;tris(butan-2-ylbenzene);1-butan-2-yl-4-ethenylbenzene;(4-butan-2-ylphenyl) prop-2-enoate;hex-5-enyl prop-2-enoate;[4-prop-2-enoyloxy-3-[[4-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)butoxy]methyl]-3-(prop-2-enoyloxymethyl)butyl] prop-2-enoate
SMILESC=CC(=O)OCCC(COCC(CCOC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C.C=CC(=O)Oc1ccc(C(C)CC)cc1.C=CCCCCOC(=O)C=C.C=Cc1ccc(C(C)CC)cc1.C=Cc1ccc(C=C)cc1.CCC(C)c1ccccc1.CCC(C)c1ccccc1.CCC(C)c1ccccc1
InChIInChI=1S/C30H38O13.C13H16O2.C12H16.3C10H14.C10H10.C9H14O2/c1-7-23(31)38-15-13-29(19-40-25(33)9-3,20-41-26(34)10-4)17-37-18-30(21-42-27(35)11-5,22-43-28(36)12-6)14-16-39-24(32)8-2;1-4-10(3)11-6-8-12(9-7-11)15-13(14)5-2;1-4-10(3)12-8-6-11(5-2)7-9-12;3*1-3-9(2)10-7-5-4-6-8-10;1-3-9-5-7-10(4-2)8-6-9;1-3-5-6-7-8-11-9(10)4-2/h7-12H,1-6,13-22H2;5-10H,2,4H2,1,3H3;5-10H,2,4H2,1,3H3;3*4-9H,3H2,1-2H3;3-8H,1-2H2;3-4H,1-2,5-8H2
InChIKeyHIIARWFBCANSCE-UHFFFAOYSA-N
MW1658.21 g/mol
LogP23.91
Rot. Bonds45

About 1,4-bis(ethenyl)benzene;tris(butan-2-ylbenzene);1-butan-2-yl-4-ethenylbenzene;(4-butan-2-ylphenyl) prop-2-enoate;hex-5-enyl prop-2-enoate;[4-prop-2-enoyloxy-3-[[4-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)butoxy]methyl]-3-(prop-2-enoyloxymethyl)butyl] prop-2-enoate

1,4-bis(ethenyl)benzene;tris(butan-2-ylbenzene);1-butan-2-yl-4-ethenylbenzene;(4-butan-2-ylphenyl) prop-2-enoate;hex-5-enyl prop-2-enoate;[4-prop-2-enoyloxy-3-[[4-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)butoxy]methyl]-3-(prop-2-enoyloxymethyl)butyl] prop-2-enoate (PubChem CID 158487867) has the molecular formula C104H136O17 and a molecular weight of 1658.21 g/mol. Its IUPAC name is 1,4-bis(ethenyl)benzene;tris(butan-2-ylbenzene);1-butan-2-yl-4-ethenylbenzene;(4-butan-2-ylphenyl) prop-2-enoate;hex-5-enyl prop-2-enoate;[4-prop-2-enoyloxy-3-[[4-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)butoxy]methyl]-3-(prop-2-enoyloxymethyl)butyl] prop-2-enoate.

Molecular Properties

Compound Name1,4-bis(ethenyl)benzene;tris(butan-2-ylbenzene);1-butan-2-yl-4-ethenylbenzene;(4-butan-2-ylphenyl) prop-2-enoate;hex-5-enyl prop-2-enoate;[4-prop-2-enoyloxy-3-[[4-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)butoxy]methyl]-3-(prop-2-enoyloxymethyl)butyl] prop-2-enoate
PubChem CID158487867
Molecular FormulaC104H136O17
Molecular Weight1658.21 g/mol
Exact Mass1656.98
IUPAC Name1,4-bis(ethenyl)benzene;tris(butan-2-ylbenzene);1-butan-2-yl-4-ethenylbenzene;(4-butan-2-ylphenyl) prop-2-enoate;hex-5-enyl prop-2-enoate;[4-prop-2-enoyloxy-3-[[4-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)butoxy]methyl]-3-(prop-2-enoyloxymethyl)butyl] prop-2-enoate
SMILESC=CC(=O)OCCC(COCC(CCOC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C.C=CC(=O)Oc1ccc(C(C)CC)cc1.C=CCCCCOC(=O)C=C.C=Cc1ccc(C(C)CC)cc1.C=Cc1ccc(C=C)cc1.CCC(C)c1ccccc1.CCC(C)c1ccccc1.CCC(C)c1ccccc1
InChIInChI=1S/C30H38O13.C13H16O2.C12H16.3C10H14.C10H10.C9H14O2/c1-7-23(31)38-15-13-29(19-40-25(33)9-3,20-41-26(34)10-4)17-37-18-30(21-42-27(35)11-5,22-43-28(36)12-6)14-16-39-24(32)8-2;1-4-10(3)11-6-8-12(9-7-11)15-13(14)5-2;1-4-10(3)12-8-6-11(5-2)7-9-12;3*1-3-9(2)10-7-5-4-6-8-10;1-3-9-5-7-10(4-2)8-6-9;1-3-5-6-7-8-11-9(10)4-2/h7-12H,1-6,13-22H2;5-10H,2,4H2,1,3H3;5-10H,2,4H2,1,3H3;3*4-9H,3H2,1-2H3;3-8H,1-2H2;3-4H,1-2,5-8H2
InChIKeyHIIARWFBCANSCE-UHFFFAOYSA-N
XLogP23.91
TPSA219.63 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds45
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001658.21
LogP ≤ 523.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 1,4-bis(ethenyl)benzene;tris(butan-2-ylbenzene);1-butan-2-yl-4-ethenylbenzene;(4-butan-2-ylphenyl) prop-2-enoate;hex-5-enyl prop-2-enoate;[4-prop-2-enoyloxy-3-[[4-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)butoxy]methyl]-3-(prop-2-enoyloxymethyl)butyl] prop-2-enoate with MolForge

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Related Compounds

bis(1-butan-2-yl-4-ethenylbenzene);(4-butan-2-ylphenyl) prop-2-enoate;bis(1,4-di(butan-2-yl)benzene);bis(5-methylheptyl prop-2-enoate);styrene
CID 159982736
butyl prop-2-enoate;styrene
CID 68545727
bis(butyl prop-2-enoate);styrene
CID 175337841
butyl prop-2-enoate;styrene;2,2,2-trifluoroethyl prop-2-enoate
CID 67725211
styrene;tridecyl prop-2-enoate
CID 70120047
1,2-bis(ethenyl)benzene;butyl prop-2-enoate;styrene
CID 6454035
dibutyl but-2-enedioate;styrene
CID 70528436
butyl prop-2-enoate;hex-2-enedioic acid;styrene
CID 159185710
[3-(4-butan-2-ylphenoxy)-2-hydroxypropyl] prop-2-enoate
CID 23517808
[2-(phenoxymethoxymethyl)-2-(prop-2-enoyloxymethyl)butyl] prop-2-enoate
CID 20746570
2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;methane;4-prop-2-enoyloxybutyl prop-2-enoate;2-prop-2-enoyloxyethyl prop-2-enoate
CID 161238542
4-[4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenoxy]butyl (E)-3-phenylprop-2-enoate
CID 102145573

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(ethenyl)benzene;tris(butan-2-ylbenzene);1-butan-2-yl-4-ethenylbenzene;(4-butan-2-ylphenyl) prop-2-enoate;hex-5-enyl prop-2-enoate;[4-prop-2-enoyloxy-3-[[4-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)butoxy]methyl]-3-(prop-2-enoyloxymethyl)butyl] prop-2-enoate?
The IUPAC name of 1,4-bis(ethenyl)benzene;tris(butan-2-ylbenzene);1-butan-2-yl-4-ethenylbenzene;(4-butan-2-ylphenyl) prop-2-enoate;hex-5-enyl prop-2-enoate;[4-prop-2-enoyloxy-3-[[4-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)butoxy]methyl]-3-(prop-2-enoyloxymethyl)butyl] prop-2-enoate (CID 158487867) is 1,4-bis(ethenyl)benzene;tris(butan-2-ylbenzene);1-butan-2-yl-4-ethenylbenzene;(4-butan-2-ylphenyl) prop-2-enoate;hex-5-enyl prop-2-enoate;[4-prop-2-enoyloxy-3-[[4-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)butoxy]methyl]-3-(prop-2-enoyloxymethyl)butyl] prop-2-enoate.
What is the SMILES notation for 1,4-bis(ethenyl)benzene;tris(butan-2-ylbenzene);1-butan-2-yl-4-ethenylbenzene;(4-butan-2-ylphenyl) prop-2-enoate;hex-5-enyl prop-2-enoate;[4-prop-2-enoyloxy-3-[[4-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)butoxy]methyl]-3-(prop-2-enoyloxymethyl)butyl] prop-2-enoate?
The canonical SMILES for 1,4-bis(ethenyl)benzene;tris(butan-2-ylbenzene);1-butan-2-yl-4-ethenylbenzene;(4-butan-2-ylphenyl) prop-2-enoate;hex-5-enyl prop-2-enoate;[4-prop-2-enoyloxy-3-[[4-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)butoxy]methyl]-3-(prop-2-enoyloxymethyl)butyl] prop-2-enoate is C=CC(=O)OCCC(COCC(CCOC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C.C=CC(=O)Oc1ccc(C(C)CC)cc1.C=CCCCCOC(=O)C=C.C=Cc1ccc(C(C)CC)cc1.C=Cc1ccc(C=C)cc1.CCC(C)c1ccccc1.CCC(C)c1ccccc1.CCC(C)c1ccccc1.
What is the InChIKey of 1,4-bis(ethenyl)benzene;tris(butan-2-ylbenzene);1-butan-2-yl-4-ethenylbenzene;(4-butan-2-ylphenyl) prop-2-enoate;hex-5-enyl prop-2-enoate;[4-prop-2-enoyloxy-3-[[4-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)butoxy]methyl]-3-(prop-2-enoyloxymethyl)butyl] prop-2-enoate?
The InChIKey is HIIARWFBCANSCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38O13.C13H16O2.C12H16.3C10H14.C10H10.C9H14O2/c1-7-23(31)38-15-13-29(19-40-25(33)9-3,20-41-26(34)10-4)17-37-18-30(21-42-27(35)11-5,22-43-28(36)12-6)14-16-39-24(32)8-2;1-4-10(3)11-6-8-12(9-7-11)15-13(14)5-2;1-4-10(3)12-8-6-11(5-2)7-9-12;3*1-3-9(2)10-7-5-4-6-8-10;1-3-9-5-7-10(4-2)8-6-9;1-3-5-6-7-8-11-9(10)4-2/h7-12H,1-6,13-22H2;5-10H,2,4H2,1,3H3;5-10H,2,4H2,1,3H3;3*4-9H,3H2,1-2H3;3-8H,1-2H2;3-4H,1-2,5-8H2.
What are the key properties of 1,4-bis(ethenyl)benzene;tris(butan-2-ylbenzene);1-butan-2-yl-4-ethenylbenzene;(4-butan-2-ylphenyl) prop-2-enoate;hex-5-enyl prop-2-enoate;[4-prop-2-enoyloxy-3-[[4-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)butoxy]methyl]-3-(prop-2-enoyloxymethyl)butyl] prop-2-enoate?
1,4-bis(ethenyl)benzene;tris(butan-2-ylbenzene);1-butan-2-yl-4-ethenylbenzene;(4-butan-2-ylphenyl) prop-2-enoate;hex-5-enyl prop-2-enoate;[4-prop-2-enoyloxy-3-[[4-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)butoxy]methyl]-3-(prop-2-enoyloxymethyl)butyl] prop-2-enoate has a molecular weight of 1658.21 g/mol, XLogP of 23.91, 45 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(ethenyl)benzene;tris(butan-2-ylbenzene);1-butan-2-yl-4-ethenylbenzene;(4-butan-2-ylphenyl) prop-2-enoate;hex-5-enyl prop-2-enoate;[4-prop-2-enoyloxy-3-[[4-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)butoxy]methyl]-3-(prop-2-enoyloxymethyl)butyl] prop-2-enoate is sourced from PubChem (CID 158487867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).