butyl 2-methylprop-2-enoate;butyl prop-2-enoate;methyl 2-methylprop-2-enoate;styrene

C28H42O6 — CID 170852387

IUPACbutyl 2-methylprop-2-enoate;butyl prop-2-enoate;methyl 2-methylprop-2-enoate;styrene
SMILESC=C(C)C(=O)OC.C=C(C)C(=O)OCCCC.C=CC(=O)OCCCC.C=Cc1ccccc1
InChIInChI=1S/C8H14O2.C8H8.C7H12O2.C5H8O2/c1-4-5-6-10-8(9)7(2)3;1-2-8-6-4-3-5-7-8;1-3-5-6-9-7(8)4-2;1-4(2)5(6)7-3/h2,4-6H2,1,3H3;2-7H,1H2;4H,2-3,5-6H2,1H3;1H2,2-3H3
InChIKeyOGZFPUOQZVFQJI-UHFFFAOYSA-N
MW474.64 g/mol
LogP6.49
Rot. Bonds10

About butyl 2-methylprop-2-enoate;butyl prop-2-enoate;methyl 2-methylprop-2-enoate;styrene

butyl 2-methylprop-2-enoate;butyl prop-2-enoate;methyl 2-methylprop-2-enoate;styrene (PubChem CID 170852387) has the molecular formula C28H42O6 and a molecular weight of 474.64 g/mol. Its IUPAC name is butyl 2-methylprop-2-enoate;butyl prop-2-enoate;methyl 2-methylprop-2-enoate;styrene.

Molecular Properties

Compound Namebutyl 2-methylprop-2-enoate;butyl prop-2-enoate;methyl 2-methylprop-2-enoate;styrene
PubChem CID170852387
Molecular FormulaC28H42O6
Molecular Weight474.64 g/mol
Exact Mass474.30
IUPAC Namebutyl 2-methylprop-2-enoate;butyl prop-2-enoate;methyl 2-methylprop-2-enoate;styrene
SMILESC=C(C)C(=O)OC.C=C(C)C(=O)OCCCC.C=CC(=O)OCCCC.C=Cc1ccccc1
InChIInChI=1S/C8H14O2.C8H8.C7H12O2.C5H8O2/c1-4-5-6-10-8(9)7(2)3;1-2-8-6-4-3-5-7-8;1-3-5-6-9-7(8)4-2;1-4(2)5(6)7-3/h2,4-6H2,1,3H3;2-7H,1H2;4H,2-3,5-6H2,1H3;1H2,2-3H3
InChIKeyOGZFPUOQZVFQJI-UHFFFAOYSA-N
XLogP6.49
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.64
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of butyl 2-methylprop-2-enoate;butyl prop-2-enoate;methyl 2-methylprop-2-enoate;styrene?
The IUPAC name of butyl 2-methylprop-2-enoate;butyl prop-2-enoate;methyl 2-methylprop-2-enoate;styrene (CID 170852387) is butyl 2-methylprop-2-enoate;butyl prop-2-enoate;methyl 2-methylprop-2-enoate;styrene.
What is the SMILES notation for butyl 2-methylprop-2-enoate;butyl prop-2-enoate;methyl 2-methylprop-2-enoate;styrene?
The canonical SMILES for butyl 2-methylprop-2-enoate;butyl prop-2-enoate;methyl 2-methylprop-2-enoate;styrene is C=C(C)C(=O)OC.C=C(C)C(=O)OCCCC.C=CC(=O)OCCCC.C=Cc1ccccc1.
What is the InChIKey of butyl 2-methylprop-2-enoate;butyl prop-2-enoate;methyl 2-methylprop-2-enoate;styrene?
The InChIKey is OGZFPUOQZVFQJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2.C8H8.C7H12O2.C5H8O2/c1-4-5-6-10-8(9)7(2)3;1-2-8-6-4-3-5-7-8;1-3-5-6-9-7(8)4-2;1-4(2)5(6)7-3/h2,4-6H2,1,3H3;2-7H,1H2;4H,2-3,5-6H2,1H3;1H2,2-3H3.
What are the key properties of butyl 2-methylprop-2-enoate;butyl prop-2-enoate;methyl 2-methylprop-2-enoate;styrene?
butyl 2-methylprop-2-enoate;butyl prop-2-enoate;methyl 2-methylprop-2-enoate;styrene has a molecular weight of 474.64 g/mol, XLogP of 6.49, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-methylprop-2-enoate;butyl prop-2-enoate;methyl 2-methylprop-2-enoate;styrene is sourced from PubChem (CID 170852387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).