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

C103H148O6 — CID 159982736

IUPACbis(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
SMILESC=CC(=O)OCCCCC(C)CC.C=CC(=O)OCCCCC(C)CC.C=CC(=O)Oc1ccc(C(C)CC)cc1.C=Cc1ccc(C(C)CC)cc1.C=Cc1ccc(C(C)CC)cc1.C=Cc1ccccc1.C=Cc1ccccc1.CCC(C)c1ccc(C(C)CC)cc1.CCC(C)c1ccc(C(C)CC)cc1
InChIInChI=1S/2C14H22.C13H16O2.2C12H16.2C11H20O2.2C8H8/c2*1-5-11(3)13-7-9-14(10-8-13)12(4)6-2;1-4-10(3)11-6-8-12(9-7-11)15-13(14)5-2;2*1-4-10(3)12-8-6-11(5-2)7-9-12;2*1-4-10(3)8-6-7-9-13-11(12)5-2;2*1-2-8-6-4-3-5-7-8/h2*7-12H,5-6H2,1-4H3;5-10H,2,4H2,1,3H3;2*5-10H,2,4H2,1,3H3;2*5,10H,2,4,6-9H2,1,3H3;2*2-7H,1H2
InChIKeyOFZAPZUDEBHEFO-UHFFFAOYSA-N
MW1482.31 g/mol
LogP30.93
Rot. Bonds34

About 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

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 (PubChem CID 159982736) has the molecular formula C103H148O6 and a molecular weight of 1482.31 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebis(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
PubChem CID159982736
Molecular FormulaC103H148O6
Molecular Weight1482.31 g/mol
Exact Mass1481.13
IUPAC Namebis(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
SMILESC=CC(=O)OCCCCC(C)CC.C=CC(=O)OCCCCC(C)CC.C=CC(=O)Oc1ccc(C(C)CC)cc1.C=Cc1ccc(C(C)CC)cc1.C=Cc1ccc(C(C)CC)cc1.C=Cc1ccccc1.C=Cc1ccccc1.CCC(C)c1ccc(C(C)CC)cc1.CCC(C)c1ccc(C(C)CC)cc1
InChIInChI=1S/2C14H22.C13H16O2.2C12H16.2C11H20O2.2C8H8/c2*1-5-11(3)13-7-9-14(10-8-13)12(4)6-2;1-4-10(3)11-6-8-12(9-7-11)15-13(14)5-2;2*1-4-10(3)12-8-6-11(5-2)7-9-12;2*1-4-10(3)8-6-7-9-13-11(12)5-2;2*1-2-8-6-4-3-5-7-8/h2*7-12H,5-6H2,1-4H3;5-10H,2,4H2,1,3H3;2*5-10H,2,4H2,1,3H3;2*5,10H,2,4,6-9H2,1,3H3;2*2-7H,1H2
InChIKeyOFZAPZUDEBHEFO-UHFFFAOYSA-N
XLogP30.93
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds34
Heavy Atoms109
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001482.31
LogP ≤ 530.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
butyl prop-2-enoate;styrene
CID 68545727
bis(butyl prop-2-enoate);styrene
CID 175337841
styrene;tridecyl prop-2-enoate
CID 70120047
4-methylhexyl prop-2-enoate
CID 58980362
1,2-bis(ethenyl)benzene;butyl prop-2-enoate;styrene
CID 6454035
[3-(4-butan-2-ylphenoxy)-2-hydroxypropyl] prop-2-enoate
CID 23517808
(Z)-but-2-enedioic acid;2-hydroxypropyl prop-2-enoate;styrene
CID 159660578
dibutyl but-2-enedioate;styrene
CID 70528436
butyl prop-2-enoate;styrene;2,2,2-trifluoroethyl prop-2-enoate
CID 67725211
4-[4-(2-methyl-6-prop-2-enoyloxyhexoxy)-4-oxobutanoyl]oxybenzoic acid
CID 134236367
4-[(3R)-3-methyl-6-prop-2-enoyloxyhexanoyl]oxybenzoic acid
CID 67856211

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)OCCCCC(C)CC.C=CC(=O)OCCCCC(C)CC.C=CC(=O)Oc1ccc(C(C)CC)cc1.C=Cc1ccc(C(C)CC)cc1.C=Cc1ccc(C(C)CC)cc1.C=Cc1ccccc1.C=Cc1ccccc1.CCC(C)c1ccc(C(C)CC)cc1.CCC(C)c1ccc(C(C)CC)cc1.
What is the InChIKey of 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?
The InChIKey is OFZAPZUDEBHEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H22.C13H16O2.2C12H16.2C11H20O2.2C8H8/c2*1-5-11(3)13-7-9-14(10-8-13)12(4)6-2;1-4-10(3)11-6-8-12(9-7-11)15-13(14)5-2;2*1-4-10(3)12-8-6-11(5-2)7-9-12;2*1-4-10(3)8-6-7-9-13-11(12)5-2;2*1-2-8-6-4-3-5-7-8/h2*7-12H,5-6H2,1-4H3;5-10H,2,4H2,1,3H3;2*5-10H,2,4H2,1,3H3;2*5,10H,2,4,6-9H2,1,3H3;2*2-7H,1H2.
What are the key properties of 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?
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 has a molecular weight of 1482.31 g/mol, XLogP of 30.93, 34 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159982736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).