butyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate

C24H44O4 — CID 19879576

IUPACbutyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCC.C=C(C)C(=O)OCCCCCCCCCCCC
InChIInChI=1S/C16H30O2.C8H14O2/c1-4-5-6-7-8-9-10-11-12-13-14-18-16(17)15(2)3;1-4-5-6-10-8(9)7(2)3/h2,4-14H2,1,3H3;2,4-6H2,1,3H3
InChIKeyDIFLWZANZBSPIE-UHFFFAOYSA-N
MW396.61 g/mol
LogP6.93
Rot. Bonds16

About butyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate

butyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate (PubChem CID 19879576) has the molecular formula C24H44O4 and a molecular weight of 396.61 g/mol. Its IUPAC name is butyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate.

Molecular Properties

Compound Namebutyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate
PubChem CID19879576
Molecular FormulaC24H44O4
Molecular Weight396.61 g/mol
Exact Mass396.32
IUPAC Namebutyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCC.C=C(C)C(=O)OCCCCCCCCCCCC
InChIInChI=1S/C16H30O2.C8H14O2/c1-4-5-6-7-8-9-10-11-12-13-14-18-16(17)15(2)3;1-4-5-6-10-8(9)7(2)3/h2,4-14H2,1,3H3;2,4-6H2,1,3H3
InChIKeyDIFLWZANZBSPIE-UHFFFAOYSA-N
XLogP6.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.61
LogP ≤ 56.93
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;dodecyl 2-methylprop-2-enoate?
The IUPAC name of butyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate (CID 19879576) is butyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate.
What is the SMILES notation for butyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate?
The canonical SMILES for butyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCC.C=C(C)C(=O)OCCCCCCCCCCCC.
What is the InChIKey of butyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate?
The InChIKey is DIFLWZANZBSPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O2.C8H14O2/c1-4-5-6-7-8-9-10-11-12-13-14-18-16(17)15(2)3;1-4-5-6-10-8(9)7(2)3/h2,4-14H2,1,3H3;2,4-6H2,1,3H3.
What are the key properties of butyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate?
butyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate has a molecular weight of 396.61 g/mol, XLogP of 6.93, 16 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;dodecyl 2-methylprop-2-enoate is sourced from PubChem (CID 19879576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).