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

C24H42O6 — CID 158889413

IUPACbutyl prop-2-enoate;methyl 2-methylprop-2-enoate;octyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC.C=C(C)C(=O)OCCCCCCCC.C=CC(=O)OCCCC
InChIInChI=1S/C12H22O2.C7H12O2.C5H8O2/c1-4-5-6-7-8-9-10-14-12(13)11(2)3;1-3-5-6-9-7(8)4-2;1-4(2)5(6)7-3/h2,4-10H2,1,3H3;4H,2-3,5-6H2,1H3;1H2,2-3H3
InChIKeyJEAPPLHTXQUDIW-UHFFFAOYSA-N
MW426.59 g/mol
LogP5.72
Rot. Bonds13

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

butyl prop-2-enoate;methyl 2-methylprop-2-enoate;octyl 2-methylprop-2-enoate (PubChem CID 158889413) has the molecular formula C24H42O6 and a molecular weight of 426.59 g/mol. Its IUPAC name is butyl prop-2-enoate;methyl 2-methylprop-2-enoate;octyl 2-methylprop-2-enoate.

Molecular Properties

Compound Namebutyl prop-2-enoate;methyl 2-methylprop-2-enoate;octyl 2-methylprop-2-enoate
PubChem CID158889413
Molecular FormulaC24H42O6
Molecular Weight426.59 g/mol
Exact Mass426.30
IUPAC Namebutyl prop-2-enoate;methyl 2-methylprop-2-enoate;octyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC.C=C(C)C(=O)OCCCCCCCC.C=CC(=O)OCCCC
InChIInChI=1S/C12H22O2.C7H12O2.C5H8O2/c1-4-5-6-7-8-9-10-14-12(13)11(2)3;1-3-5-6-9-7(8)4-2;1-4(2)5(6)7-3/h2,4-10H2,1,3H3;4H,2-3,5-6H2,1H3;1H2,2-3H3
InChIKeyJEAPPLHTXQUDIW-UHFFFAOYSA-N
XLogP5.72
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.59
LogP ≤ 55.72
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;octadecyl prop-2-enoate
CID 87991734
decyl prop-2-enoate;dodecyl prop-2-enoate;nonacosyl 2-methylprop-2-enoate;nonyl prop-2-enoate;octacosyl 2-methylprop-2-enoate;triacontyl 2-methylprop-2-enoate;undecyl prop-2-enoate
CID 158639782
octadecyl prop-2-enoate;tridecyl 2-methylprop-2-enoate
CID 157275770
2-hydroxyethyl prop-2-enoate;tridecyl 2-methylprop-2-enoate
CID 87841957
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl prop-2-enoate;nonyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 160761810
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;9-prop-2-enoyloxynonyl prop-2-enoate
CID 160866067
10-(2-methylprop-2-enoyloxy)decyl 2-methylprop-2-enoate;10-prop-2-enoyloxydecyl prop-2-enoate;12-prop-2-enoyloxydodecyl prop-2-enoate;2-prop-2-enoyloxyethyl prop-2-enoate
CID 162183490
butyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate
CID 23051015
butyl 2-methylprop-2-enoate;butyl prop-2-enoate;2-methylprop-2-enoic acid;prop-2-enoic acid
CID 161441199
butyl 2-methylprop-2-enoate;6-methylheptyl prop-2-enoate
CID 175726078
butyl 2-methylprop-2-enoate;hexyl 2-methylprop-2-enoate
CID 19882000
sodium;butyl prop-2-enoate;dodecyl sulfate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 158323220

Frequently Asked Questions

What is the IUPAC name of butyl prop-2-enoate;methyl 2-methylprop-2-enoate;octyl 2-methylprop-2-enoate?
The IUPAC name of butyl prop-2-enoate;methyl 2-methylprop-2-enoate;octyl 2-methylprop-2-enoate (CID 158889413) is butyl prop-2-enoate;methyl 2-methylprop-2-enoate;octyl 2-methylprop-2-enoate.
What is the SMILES notation for butyl prop-2-enoate;methyl 2-methylprop-2-enoate;octyl 2-methylprop-2-enoate?
The canonical SMILES for butyl prop-2-enoate;methyl 2-methylprop-2-enoate;octyl 2-methylprop-2-enoate is C=C(C)C(=O)OC.C=C(C)C(=O)OCCCCCCCC.C=CC(=O)OCCCC.
What is the InChIKey of butyl prop-2-enoate;methyl 2-methylprop-2-enoate;octyl 2-methylprop-2-enoate?
The InChIKey is JEAPPLHTXQUDIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2.C7H12O2.C5H8O2/c1-4-5-6-7-8-9-10-14-12(13)11(2)3;1-3-5-6-9-7(8)4-2;1-4(2)5(6)7-3/h2,4-10H2,1,3H3;4H,2-3,5-6H2,1H3;1H2,2-3H3.
What are the key properties of butyl prop-2-enoate;methyl 2-methylprop-2-enoate;octyl 2-methylprop-2-enoate?
butyl prop-2-enoate;methyl 2-methylprop-2-enoate;octyl 2-methylprop-2-enoate has a molecular weight of 426.59 g/mol, XLogP of 5.72, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl prop-2-enoate;methyl 2-methylprop-2-enoate;octyl 2-methylprop-2-enoate is sourced from PubChem (CID 158889413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).