buta-1,3-diene;[(E)-but-2-en-2-yl]benzene;1,1-dichloroethene;ethene;methyl 2-cyanoprop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-1-ene;methyl prop-2-enoate;bis(prop-1-ene);prop-2-enenitrile;prop-1-en-2-ylbenzene;styrene

C62H84Cl2N2O6 — CID 159720259

IUPACbuta-1,3-diene;[(E)-but-2-en-2-yl]benzene;1,1-dichloroethene;ethene;methyl 2-cyanoprop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-1-ene;methyl prop-2-enoate;bis(prop-1-ene);prop-2-enenitrile;prop-1-en-2-ylbenzene;styrene
SMILESC/C=C(\C)c1ccccc1.C=C.C=C(C#N)C(=O)OC.C=C(C)C.C=C(C)C(=O)OC.C=C(C)c1ccccc1.C=C(Cl)Cl.C=CC.C=CC.C=CC#N.C=CC(=O)OC.C=CC=C.C=Cc1ccccc1
InChIInChI=1S/C10H12.C9H10.C8H8.C5H5NO2.C5H8O2.C4H6O2.C4H8.C4H6.C3H3N.2C3H6.C2H2Cl2.C2H4/c1-3-9(2)10-7-5-4-6-8-10;1-8(2)9-6-4-3-5-7-9;1-2-8-6-4-3-5-7-8;1-4(3-6)5(7)8-2;1-4(2)5(6)7-3;1-3-4(5)6-2;1-4(2)3;1-3-4-2;1-2-3-4;2*1-3-2;1-2(3)4;1-2/h3-8H,1-2H3;3-7H,1H2,2H3;2-7H,1H2;1H2,2H3;1H2,2-3H3;3H,1H2,2H3;1H2,2-3H3;3-4H,1-2H2;2H,1H2;2*3H,1H2,2H3;1H2;1-2H2/b9-3+;;;;;;;;;;;;
InChIKeyMZYHBRNDBUOAJI-GHUZDEFMSA-N
MW1024.27 g/mol
LogP18.24
Rot. Bonds7

About buta-1,3-diene;[(E)-but-2-en-2-yl]benzene;1,1-dichloroethene;ethene;methyl 2-cyanoprop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-1-ene;methyl prop-2-enoate;bis(prop-1-ene);prop-2-enenitrile;prop-1-en-2-ylbenzene;styrene

buta-1,3-diene;[(E)-but-2-en-2-yl]benzene;1,1-dichloroethene;ethene;methyl 2-cyanoprop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-1-ene;methyl prop-2-enoate;bis(prop-1-ene);prop-2-enenitrile;prop-1-en-2-ylbenzene;styrene (PubChem CID 159720259) has the molecular formula C62H84Cl2N2O6 and a molecular weight of 1024.27 g/mol. Its IUPAC name is buta-1,3-diene;[(E)-but-2-en-2-yl]benzene;1,1-dichloroethene;ethene;methyl 2-cyanoprop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-1-ene;methyl prop-2-enoate;bis(prop-1-ene);prop-2-enenitrile;prop-1-en-2-ylbenzene;styrene.

Molecular Properties

Compound Namebuta-1,3-diene;[(E)-but-2-en-2-yl]benzene;1,1-dichloroethene;ethene;methyl 2-cyanoprop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-1-ene;methyl prop-2-enoate;bis(prop-1-ene);prop-2-enenitrile;prop-1-en-2-ylbenzene;styrene
PubChem CID159720259
Molecular FormulaC62H84Cl2N2O6
Molecular Weight1024.27 g/mol
Exact Mass1022.57
IUPAC Namebuta-1,3-diene;[(E)-but-2-en-2-yl]benzene;1,1-dichloroethene;ethene;methyl 2-cyanoprop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-1-ene;methyl prop-2-enoate;bis(prop-1-ene);prop-2-enenitrile;prop-1-en-2-ylbenzene;styrene
SMILESC/C=C(\C)c1ccccc1.C=C.C=C(C#N)C(=O)OC.C=C(C)C.C=C(C)C(=O)OC.C=C(C)c1ccccc1.C=C(Cl)Cl.C=CC.C=CC.C=CC#N.C=CC(=O)OC.C=CC=C.C=Cc1ccccc1
InChIInChI=1S/C10H12.C9H10.C8H8.C5H5NO2.C5H8O2.C4H6O2.C4H8.C4H6.C3H3N.2C3H6.C2H2Cl2.C2H4/c1-3-9(2)10-7-5-4-6-8-10;1-8(2)9-6-4-3-5-7-9;1-2-8-6-4-3-5-7-8;1-4(3-6)5(7)8-2;1-4(2)5(6)7-3;1-3-4(5)6-2;1-4(2)3;1-3-4-2;1-2-3-4;2*1-3-2;1-2(3)4;1-2/h3-8H,1-2H3;3-7H,1H2,2H3;2-7H,1H2;1H2,2H3;1H2,2-3H3;3H,1H2,2H3;1H2,2-3H3;3-4H,1-2H2;2H,1H2;2*3H,1H2,2H3;1H2;1-2H2/b9-3+;;;;;;;;;;;;
InChIKeyMZYHBRNDBUOAJI-GHUZDEFMSA-N
XLogP18.24
TPSA126.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001024.27
LogP ≤ 518.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;[(E)-but-2-en-2-yl]benzene;1,1-dichloroethene;ethene;methyl 2-cyanoprop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-1-ene;methyl prop-2-enoate;bis(prop-1-ene);prop-2-enenitrile;prop-1-en-2-ylbenzene;styrene?
The IUPAC name of buta-1,3-diene;[(E)-but-2-en-2-yl]benzene;1,1-dichloroethene;ethene;methyl 2-cyanoprop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-1-ene;methyl prop-2-enoate;bis(prop-1-ene);prop-2-enenitrile;prop-1-en-2-ylbenzene;styrene (CID 159720259) is buta-1,3-diene;[(E)-but-2-en-2-yl]benzene;1,1-dichloroethene;ethene;methyl 2-cyanoprop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-1-ene;methyl prop-2-enoate;bis(prop-1-ene);prop-2-enenitrile;prop-1-en-2-ylbenzene;styrene.
What is the SMILES notation for buta-1,3-diene;[(E)-but-2-en-2-yl]benzene;1,1-dichloroethene;ethene;methyl 2-cyanoprop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-1-ene;methyl prop-2-enoate;bis(prop-1-ene);prop-2-enenitrile;prop-1-en-2-ylbenzene;styrene?
The canonical SMILES for buta-1,3-diene;[(E)-but-2-en-2-yl]benzene;1,1-dichloroethene;ethene;methyl 2-cyanoprop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-1-ene;methyl prop-2-enoate;bis(prop-1-ene);prop-2-enenitrile;prop-1-en-2-ylbenzene;styrene is C/C=C(\C)c1ccccc1.C=C.C=C(C#N)C(=O)OC.C=C(C)C.C=C(C)C(=O)OC.C=C(C)c1ccccc1.C=C(Cl)Cl.C=CC.C=CC.C=CC#N.C=CC(=O)OC.C=CC=C.C=Cc1ccccc1.
What is the InChIKey of buta-1,3-diene;[(E)-but-2-en-2-yl]benzene;1,1-dichloroethene;ethene;methyl 2-cyanoprop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-1-ene;methyl prop-2-enoate;bis(prop-1-ene);prop-2-enenitrile;prop-1-en-2-ylbenzene;styrene?
The InChIKey is MZYHBRNDBUOAJI-GHUZDEFMSA-N. The full InChI is InChI=1S/C10H12.C9H10.C8H8.C5H5NO2.C5H8O2.C4H6O2.C4H8.C4H6.C3H3N.2C3H6.C2H2Cl2.C2H4/c1-3-9(2)10-7-5-4-6-8-10;1-8(2)9-6-4-3-5-7-9;1-2-8-6-4-3-5-7-8;1-4(3-6)5(7)8-2;1-4(2)5(6)7-3;1-3-4(5)6-2;1-4(2)3;1-3-4-2;1-2-3-4;2*1-3-2;1-2(3)4;1-2/h3-8H,1-2H3;3-7H,1H2,2H3;2-7H,1H2;1H2,2H3;1H2,2-3H3;3H,1H2,2H3;1H2,2-3H3;3-4H,1-2H2;2H,1H2;2*3H,1H2,2H3;1H2;1-2H2/b9-3+;;;;;;;;;;;;.
What are the key properties of buta-1,3-diene;[(E)-but-2-en-2-yl]benzene;1,1-dichloroethene;ethene;methyl 2-cyanoprop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-1-ene;methyl prop-2-enoate;bis(prop-1-ene);prop-2-enenitrile;prop-1-en-2-ylbenzene;styrene?
buta-1,3-diene;[(E)-but-2-en-2-yl]benzene;1,1-dichloroethene;ethene;methyl 2-cyanoprop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-1-ene;methyl prop-2-enoate;bis(prop-1-ene);prop-2-enenitrile;prop-1-en-2-ylbenzene;styrene has a molecular weight of 1024.27 g/mol, XLogP of 18.24, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;[(E)-but-2-en-2-yl]benzene;1,1-dichloroethene;ethene;methyl 2-cyanoprop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-1-ene;methyl prop-2-enoate;bis(prop-1-ene);prop-2-enenitrile;prop-1-en-2-ylbenzene;styrene is sourced from PubChem (CID 159720259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).