butyl 2-methylprop-2-enoate;2-ethylhexyl 2-methylprop-2-enoate

C20H36O4 — CID 19597009

IUPACbutyl 2-methylprop-2-enoate;2-ethylhexyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CC)CCCC.C=C(C)C(=O)OCCCC
InChIInChI=1S/C12H22O2.C8H14O2/c1-5-7-8-11(6-2)9-14-12(13)10(3)4;1-4-5-6-10-8(9)7(2)3/h11H,3,5-9H2,1-2,4H3;2,4-6H2,1,3H3
InChIKeyDSBUKZSZDNFRFH-UHFFFAOYSA-N
MW340.50 g/mol
LogP5.23
Rot. Bonds11

About butyl 2-methylprop-2-enoate;2-ethylhexyl 2-methylprop-2-enoate

butyl 2-methylprop-2-enoate;2-ethylhexyl 2-methylprop-2-enoate (PubChem CID 19597009) has the molecular formula C20H36O4 and a molecular weight of 340.50 g/mol. Its IUPAC name is butyl 2-methylprop-2-enoate;2-ethylhexyl 2-methylprop-2-enoate.

Molecular Properties

Compound Namebutyl 2-methylprop-2-enoate;2-ethylhexyl 2-methylprop-2-enoate
PubChem CID19597009
Molecular FormulaC20H36O4
Molecular Weight340.50 g/mol
Exact Mass340.26
IUPAC Namebutyl 2-methylprop-2-enoate;2-ethylhexyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CC)CCCC.C=C(C)C(=O)OCCCC
InChIInChI=1S/C12H22O2.C8H14O2/c1-5-7-8-11(6-2)9-14-12(13)10(3)4;1-4-5-6-10-8(9)7(2)3/h11H,3,5-9H2,1-2,4H3;2,4-6H2,1,3H3
InChIKeyDSBUKZSZDNFRFH-UHFFFAOYSA-N
XLogP5.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.50
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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;2-ethylhexyl 2-methylprop-2-enoate?
The IUPAC name of butyl 2-methylprop-2-enoate;2-ethylhexyl 2-methylprop-2-enoate (CID 19597009) is butyl 2-methylprop-2-enoate;2-ethylhexyl 2-methylprop-2-enoate.
What is the SMILES notation for butyl 2-methylprop-2-enoate;2-ethylhexyl 2-methylprop-2-enoate?
The canonical SMILES for butyl 2-methylprop-2-enoate;2-ethylhexyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC(CC)CCCC.C=C(C)C(=O)OCCCC.
What is the InChIKey of butyl 2-methylprop-2-enoate;2-ethylhexyl 2-methylprop-2-enoate?
The InChIKey is DSBUKZSZDNFRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2.C8H14O2/c1-5-7-8-11(6-2)9-14-12(13)10(3)4;1-4-5-6-10-8(9)7(2)3/h11H,3,5-9H2,1-2,4H3;2,4-6H2,1,3H3.
What are the key properties of butyl 2-methylprop-2-enoate;2-ethylhexyl 2-methylprop-2-enoate?
butyl 2-methylprop-2-enoate;2-ethylhexyl 2-methylprop-2-enoate has a molecular weight of 340.50 g/mol, XLogP of 5.23, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-methylprop-2-enoate;2-ethylhexyl 2-methylprop-2-enoate is sourced from PubChem (CID 19597009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).