butyl 2-methylprop-2-enoate;2-methylpropane;methyl prop-2-enoate;2-methylpropyl 2-methylprop-2-enoate

C24H44O6 — CID 174913264

IUPACbutyl 2-methylprop-2-enoate;2-methylpropane;methyl prop-2-enoate;2-methylpropyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(C)C.C=C(C)C(=O)OCCCC.C=CC(=O)OC.CC(C)C
InChIInChI=1S/2C8H14O2.C4H6O2.C4H10/c1-6(2)5-10-8(9)7(3)4;1-4-5-6-10-8(9)7(2)3;1-3-4(5)6-2;1-4(2)3/h6H,3,5H2,1-2,4H3;2,4-6H2,1,3H3;3H,1H2,2H3;4H,1-3H3
InChIKeyBMOMCKINLNRHQB-UHFFFAOYSA-N
MW428.61 g/mol
LogP5.68
Rot. Bonds8

About butyl 2-methylprop-2-enoate;2-methylpropane;methyl prop-2-enoate;2-methylpropyl 2-methylprop-2-enoate

butyl 2-methylprop-2-enoate;2-methylpropane;methyl prop-2-enoate;2-methylpropyl 2-methylprop-2-enoate (PubChem CID 174913264) has the molecular formula C24H44O6 and a molecular weight of 428.61 g/mol. Its IUPAC name is butyl 2-methylprop-2-enoate;2-methylpropane;methyl prop-2-enoate;2-methylpropyl 2-methylprop-2-enoate.

Molecular Properties

Compound Namebutyl 2-methylprop-2-enoate;2-methylpropane;methyl prop-2-enoate;2-methylpropyl 2-methylprop-2-enoate
PubChem CID174913264
Molecular FormulaC24H44O6
Molecular Weight428.61 g/mol
Exact Mass428.31
IUPAC Namebutyl 2-methylprop-2-enoate;2-methylpropane;methyl prop-2-enoate;2-methylpropyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(C)C.C=C(C)C(=O)OCCCC.C=CC(=O)OC.CC(C)C
InChIInChI=1S/2C8H14O2.C4H6O2.C4H10/c1-6(2)5-10-8(9)7(3)4;1-4-5-6-10-8(9)7(2)3;1-3-4(5)6-2;1-4(2)3/h6H,3,5H2,1-2,4H3;2,4-6H2,1,3H3;3H,1H2,2H3;4H,1-3H3
InChIKeyBMOMCKINLNRHQB-UHFFFAOYSA-N
XLogP5.68
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.61
LogP ≤ 55.68
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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Related Compounds

butyl 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;methyl prop-2-enoate
CID 158814067
2-hydroxyethyl 2-methylprop-2-enoate;2-methylpropyl 2-methylprop-2-enoate;octyl prop-2-enoate
CID 158734607
butyl prop-2-enoate;2-hydroxypropyl 2-methylprop-2-enoate
CID 172788583
butyl prop-2-enoate;methyl 2-methylprop-2-enoate;octyl 2-methylprop-2-enoate
CID 158889413
2-hydroxypropyl 2-methylprop-2-enoate;methyl prop-2-enoate
CID 174853602
butyl 2-methylprop-2-enoate;6-methylheptyl prop-2-enoate
CID 175726078
hexyl 2-methylidenebutanoate;2-methylpropyl 2-methylprop-2-enoate;prop-2-enoic acid
CID 87479034
butyl 2-methylprop-2-enoate;2-ethylbutyl prop-2-enoate
CID 88771560
butyl 2-methylprop-2-enoate;octadecyl prop-2-enoate
CID 87991734
butyl 2-methylprop-2-enoate;propan-2-yl 2-methylprop-2-enoate
CID 20503506
butyl 2-methylprop-2-enoate;butyl prop-2-enoate;2-methylprop-2-enoic acid;prop-2-enoic acid
CID 161441199
butyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate
CID 23051015

Frequently Asked Questions

What is the IUPAC name of butyl 2-methylprop-2-enoate;2-methylpropane;methyl prop-2-enoate;2-methylpropyl 2-methylprop-2-enoate?
The IUPAC name of butyl 2-methylprop-2-enoate;2-methylpropane;methyl prop-2-enoate;2-methylpropyl 2-methylprop-2-enoate (CID 174913264) is butyl 2-methylprop-2-enoate;2-methylpropane;methyl prop-2-enoate;2-methylpropyl 2-methylprop-2-enoate.
What is the SMILES notation for butyl 2-methylprop-2-enoate;2-methylpropane;methyl prop-2-enoate;2-methylpropyl 2-methylprop-2-enoate?
The canonical SMILES for butyl 2-methylprop-2-enoate;2-methylpropane;methyl prop-2-enoate;2-methylpropyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC(C)C.C=C(C)C(=O)OCCCC.C=CC(=O)OC.CC(C)C.
What is the InChIKey of butyl 2-methylprop-2-enoate;2-methylpropane;methyl prop-2-enoate;2-methylpropyl 2-methylprop-2-enoate?
The InChIKey is BMOMCKINLNRHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H14O2.C4H6O2.C4H10/c1-6(2)5-10-8(9)7(3)4;1-4-5-6-10-8(9)7(2)3;1-3-4(5)6-2;1-4(2)3/h6H,3,5H2,1-2,4H3;2,4-6H2,1,3H3;3H,1H2,2H3;4H,1-3H3.
What are the key properties of butyl 2-methylprop-2-enoate;2-methylpropane;methyl prop-2-enoate;2-methylpropyl 2-methylprop-2-enoate?
butyl 2-methylprop-2-enoate;2-methylpropane;methyl prop-2-enoate;2-methylpropyl 2-methylprop-2-enoate has a molecular weight of 428.61 g/mol, XLogP of 5.68, 8 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;2-methylpropane;methyl prop-2-enoate;2-methylpropyl 2-methylprop-2-enoate is sourced from PubChem (CID 174913264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).