butyl 2-methylprop-2-enoate;butyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate

C22H36O7 — CID 6454134

IUPACbutyl 2-methylprop-2-enoate;butyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1CO1.C=C(C)C(=O)OCCCC.C=CC(=O)OCCCC
InChIInChI=1S/C8H14O2.C7H10O3.C7H12O2/c1-4-5-6-10-8(9)7(2)3;1-5(2)7(8)10-4-6-3-9-6;1-3-5-6-9-7(8)4-2/h2,4-6H2,1,3H3;6H,1,3-4H2,2H3;4H,2-3,5-6H2,1H3
InChIKeyOPWFQEZIDYTPCT-UHFFFAOYSA-N
MW412.52 g/mol
LogP3.93
Rot. Bonds11

About butyl 2-methylprop-2-enoate;butyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate

butyl 2-methylprop-2-enoate;butyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate (PubChem CID 6454134) has the molecular formula C22H36O7 and a molecular weight of 412.52 g/mol. Its IUPAC name is butyl 2-methylprop-2-enoate;butyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Namebutyl 2-methylprop-2-enoate;butyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
PubChem CID6454134
Molecular FormulaC22H36O7
Molecular Weight412.52 g/mol
Exact Mass412.25
IUPAC Namebutyl 2-methylprop-2-enoate;butyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1CO1.C=C(C)C(=O)OCCCC.C=CC(=O)OCCCC
InChIInChI=1S/C8H14O2.C7H10O3.C7H12O2/c1-4-5-6-10-8(9)7(2)3;1-5(2)7(8)10-4-6-3-9-6;1-3-5-6-9-7(8)4-2/h2,4-6H2,1,3H3;6H,1,3-4H2,2H3;4H,2-3,5-6H2,1H3
InChIKeyOPWFQEZIDYTPCT-UHFFFAOYSA-N
XLogP3.93
TPSA91.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 53.93
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'}

Analyze butyl 2-methylprop-2-enoate;butyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

butyl 2-methylprop-2-enoate;oxiran-2-ylmethyl prop-2-enoate
CID 88777427
butyl prop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 87732224
butyl 2-methylprop-2-enoate;ethene;oxiran-2-ylmethyl prop-2-enoate
CID 135308468
dibutyl (Z)-but-2-enedioate;ethenyl acetate;oxiran-2-ylmethyl 2-methylprop-2-enoate;prop-2-enoic acid
CID 6440984
4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 87727049
N-butoxy-N-methylprop-2-enamide;oxiran-2-ylmethyl 2-methylprop-2-enoate;prop-2-enoic acid
CID 174830749
butyl 2-methylprop-2-enoate;octadecyl prop-2-enoate
CID 87991734
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
octadecyl prop-2-enoate;tridecyl 2-methylprop-2-enoate
CID 157275770
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
[(2R)-oxiran-2-yl]methyl 2-methylprop-2-enoate
CID 904806

Frequently Asked Questions

What is the IUPAC name of butyl 2-methylprop-2-enoate;butyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate?
The IUPAC name of butyl 2-methylprop-2-enoate;butyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate (CID 6454134) is butyl 2-methylprop-2-enoate;butyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate.
What is the SMILES notation for butyl 2-methylprop-2-enoate;butyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate?
The canonical SMILES for butyl 2-methylprop-2-enoate;butyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC1CO1.C=C(C)C(=O)OCCCC.C=CC(=O)OCCCC.
What is the InChIKey of butyl 2-methylprop-2-enoate;butyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate?
The InChIKey is OPWFQEZIDYTPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2.C7H10O3.C7H12O2/c1-4-5-6-10-8(9)7(2)3;1-5(2)7(8)10-4-6-3-9-6;1-3-5-6-9-7(8)4-2/h2,4-6H2,1,3H3;6H,1,3-4H2,2H3;4H,2-3,5-6H2,1H3.
What are the key properties of butyl 2-methylprop-2-enoate;butyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate?
butyl 2-methylprop-2-enoate;butyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate has a molecular weight of 412.52 g/mol, XLogP of 3.93, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-methylprop-2-enoate;butyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate is sourced from PubChem (CID 6454134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).