butyl prop-2-enoate;dodecyl 2-(oxiran-2-yl)prop-2-enoate;ethyl 2-methylprop-2-enoate

C30H52O7 — CID 88513032

IUPACbutyl prop-2-enoate;dodecyl 2-(oxiran-2-yl)prop-2-enoate;ethyl 2-methylprop-2-enoate
SMILESC=C(C(=O)OCCCCCCCCCCCC)C1CO1.C=C(C)C(=O)OCC.C=CC(=O)OCCCC
InChIInChI=1S/C17H30O3.C7H12O2.C6H10O2/c1-3-4-5-6-7-8-9-10-11-12-13-19-17(18)15(2)16-14-20-16;1-3-5-6-9-7(8)4-2;1-4-8-6(7)5(2)3/h16H,2-14H2,1H3;4H,2-3,5-6H2,1H3;2,4H2,1,3H3
InChIKeyJYNDWLARBHIKFD-UHFFFAOYSA-N
MW524.74 g/mol
LogP7.05
Rot. Bonds19

About butyl prop-2-enoate;dodecyl 2-(oxiran-2-yl)prop-2-enoate;ethyl 2-methylprop-2-enoate

butyl prop-2-enoate;dodecyl 2-(oxiran-2-yl)prop-2-enoate;ethyl 2-methylprop-2-enoate (PubChem CID 88513032) has the molecular formula C30H52O7 and a molecular weight of 524.74 g/mol. Its IUPAC name is butyl prop-2-enoate;dodecyl 2-(oxiran-2-yl)prop-2-enoate;ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Namebutyl prop-2-enoate;dodecyl 2-(oxiran-2-yl)prop-2-enoate;ethyl 2-methylprop-2-enoate
PubChem CID88513032
Molecular FormulaC30H52O7
Molecular Weight524.74 g/mol
Exact Mass524.37
IUPAC Namebutyl prop-2-enoate;dodecyl 2-(oxiran-2-yl)prop-2-enoate;ethyl 2-methylprop-2-enoate
SMILESC=C(C(=O)OCCCCCCCCCCCC)C1CO1.C=C(C)C(=O)OCC.C=CC(=O)OCCCC
InChIInChI=1S/C17H30O3.C7H12O2.C6H10O2/c1-3-4-5-6-7-8-9-10-11-12-13-19-17(18)15(2)16-14-20-16;1-3-5-6-9-7(8)4-2;1-4-8-6(7)5(2)3/h16H,2-14H2,1H3;4H,2-3,5-6H2,1H3;2,4H2,1,3H3
InChIKeyJYNDWLARBHIKFD-UHFFFAOYSA-N
XLogP7.05
TPSA91.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.74
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl prop-2-enoate;dodecyl 2-(oxiran-2-yl)prop-2-enoate;ethyl 2-methylprop-2-enoate?
The IUPAC name of butyl prop-2-enoate;dodecyl 2-(oxiran-2-yl)prop-2-enoate;ethyl 2-methylprop-2-enoate (CID 88513032) is butyl prop-2-enoate;dodecyl 2-(oxiran-2-yl)prop-2-enoate;ethyl 2-methylprop-2-enoate.
What is the SMILES notation for butyl prop-2-enoate;dodecyl 2-(oxiran-2-yl)prop-2-enoate;ethyl 2-methylprop-2-enoate?
The canonical SMILES for butyl prop-2-enoate;dodecyl 2-(oxiran-2-yl)prop-2-enoate;ethyl 2-methylprop-2-enoate is C=C(C(=O)OCCCCCCCCCCCC)C1CO1.C=C(C)C(=O)OCC.C=CC(=O)OCCCC.
What is the InChIKey of butyl prop-2-enoate;dodecyl 2-(oxiran-2-yl)prop-2-enoate;ethyl 2-methylprop-2-enoate?
The InChIKey is JYNDWLARBHIKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O3.C7H12O2.C6H10O2/c1-3-4-5-6-7-8-9-10-11-12-13-19-17(18)15(2)16-14-20-16;1-3-5-6-9-7(8)4-2;1-4-8-6(7)5(2)3/h16H,2-14H2,1H3;4H,2-3,5-6H2,1H3;2,4H2,1,3H3.
What are the key properties of butyl prop-2-enoate;dodecyl 2-(oxiran-2-yl)prop-2-enoate;ethyl 2-methylprop-2-enoate?
butyl prop-2-enoate;dodecyl 2-(oxiran-2-yl)prop-2-enoate;ethyl 2-methylprop-2-enoate has a molecular weight of 524.74 g/mol, XLogP of 7.05, 19 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl prop-2-enoate;dodecyl 2-(oxiran-2-yl)prop-2-enoate;ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 88513032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).