methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate;5-phenylpenta-2,4-dienenitrile

C23H27NO5 — CID 175243569

IUPACmethyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate;5-phenylpenta-2,4-dienenitrile
SMILESC=C(C)C(=O)OC.C=C(C)C(=O)OCC1CO1.N#CC=CC=Cc1ccccc1
InChIInChI=1S/C11H9N.C7H10O3.C5H8O2/c12-10-6-2-5-9-11-7-3-1-4-8-11;1-5(2)7(8)10-4-6-3-9-6;1-4(2)5(6)7-3/h1-9H;6H,1,3-4H2,2H3;1H2,2-3H3
InChIKeyGWOCYQNCMXACPY-UHFFFAOYSA-N
MW397.47 g/mol
LogP4.02
Rot. Bonds6

About methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate;5-phenylpenta-2,4-dienenitrile

methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate;5-phenylpenta-2,4-dienenitrile (PubChem CID 175243569) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate;5-phenylpenta-2,4-dienenitrile.

Molecular Properties

Compound Namemethyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate;5-phenylpenta-2,4-dienenitrile
PubChem CID175243569
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Namemethyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate;5-phenylpenta-2,4-dienenitrile
SMILESC=C(C)C(=O)OC.C=C(C)C(=O)OCC1CO1.N#CC=CC=Cc1ccccc1
InChIInChI=1S/C11H9N.C7H10O3.C5H8O2/c12-10-6-2-5-9-11-7-3-1-4-8-11;1-5(2)7(8)10-4-6-3-9-6;1-4(2)5(6)7-3/h1-9H;6H,1,3-4H2,2H3;1H2,2-3H3
InChIKeyGWOCYQNCMXACPY-UHFFFAOYSA-N
XLogP4.02
TPSA88.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

hexa-1,3,5-trienylbenzene;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 87932793
buta-1,3-dienylbenzene;oxiran-2-ylmethyl 2-methylprop-2-enoate;styrene
CID 174763598
4-cyano-2-methylidenebut-3-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 121482236
oxiran-2-ylmethyl 2-[1-(2-phenylethenyl)cyclopropyl]prop-2-enoate;prop-2-enenitrile
CID 87637288
oxiran-2-ylmethyl 2-methylprop-2-enoate;3-(2-phenylethenyl)furan-2,5-dione
CID 86748319
1,1-dichloroethene;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 5-cyano-2-methylidenepent-4-enoate
CID 173357952
oxiran-2-ylmethyl 2-methylprop-2-enoate;phenylmethanamine
CID 175327746
1,2-bis(ethenyl)benzene;oxiran-2-ylmethyl 2-methylprop-2-enoate;propa-1,2-diene
CID 174901065
2-methyl-4-(2-phenylethenyl)hepta-2,4,6-trienoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 87902348
hexyl 2-methylidenebutanoate;methyl 2-methylidene-5-phenylpent-4-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 87766071
2-methylprop-2-enenitrile;oxiran-2-ylmethyl 2-methylprop-2-enoate;hydrate
CID 174885519
[(2R)-oxiran-2-yl]methyl 2-methylprop-2-enoate
CID 904806

Frequently Asked Questions

What is the IUPAC name of methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate;5-phenylpenta-2,4-dienenitrile?
The IUPAC name of methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate;5-phenylpenta-2,4-dienenitrile (CID 175243569) is methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate;5-phenylpenta-2,4-dienenitrile.
What is the SMILES notation for methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate;5-phenylpenta-2,4-dienenitrile?
The canonical SMILES for methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate;5-phenylpenta-2,4-dienenitrile is C=C(C)C(=O)OC.C=C(C)C(=O)OCC1CO1.N#CC=CC=Cc1ccccc1.
What is the InChIKey of methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate;5-phenylpenta-2,4-dienenitrile?
The InChIKey is GWOCYQNCMXACPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N.C7H10O3.C5H8O2/c12-10-6-2-5-9-11-7-3-1-4-8-11;1-5(2)7(8)10-4-6-3-9-6;1-4(2)5(6)7-3/h1-9H;6H,1,3-4H2,2H3;1H2,2-3H3.
What are the key properties of methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate;5-phenylpenta-2,4-dienenitrile?
methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate;5-phenylpenta-2,4-dienenitrile has a molecular weight of 397.47 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate;5-phenylpenta-2,4-dienenitrile is sourced from PubChem (CID 175243569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).