2-(2-cyanoethenyl)hept-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate

C17H23NO5 — CID 122592676

IUPAC2-(2-cyanoethenyl)hept-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1CO1.CCCCC=C(C=CC#N)C(=O)O
InChIInChI=1S/C10H13NO2.C7H10O3/c1-2-3-4-6-9(10(12)13)7-5-8-11;1-5(2)7(8)10-4-6-3-9-6/h5-7H,2-4H2,1H3,(H,12,13);6H,1,3-4H2,2H3
InChIKeyMQOJDAJESGAHAA-UHFFFAOYSA-N
MW321.37 g/mol
LogP2.77
Rot. Bonds8

About 2-(2-cyanoethenyl)hept-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate

2-(2-cyanoethenyl)hept-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate (PubChem CID 122592676) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is 2-(2-cyanoethenyl)hept-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-(2-cyanoethenyl)hept-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate
PubChem CID122592676
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Name2-(2-cyanoethenyl)hept-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1CO1.CCCCC=C(C=CC#N)C(=O)O
InChIInChI=1S/C10H13NO2.C7H10O3/c1-2-3-4-6-9(10(12)13)7-5-8-11;1-5(2)7(8)10-4-6-3-9-6/h5-7H,2-4H2,1H3,(H,12,13);6H,1,3-4H2,2H3
InChIKeyMQOJDAJESGAHAA-UHFFFAOYSA-N
XLogP2.77
TPSA99.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

4-cyano-2-methylidenebut-3-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 121482236
2-methylidenehexanoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 87254151
butyl prop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 87732224
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
dibutyl (Z)-but-2-enedioate;ethenyl acetate;oxiran-2-ylmethyl 2-methylprop-2-enoate;prop-2-enoic acid
CID 6440984
methane;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 87151920
formaldehyde;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 159353031
butyl 2-methylprop-2-enoate;butyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 6454134
2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate;phosphoric acid
CID 175461208
oxiran-2-ylmethyl 2-methylprop-2-enoate;oxosilane
CID 174970981
2-hydroxyethyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate;prop-2-enenitrile
CID 159846349

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyanoethenyl)hept-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate?
The IUPAC name of 2-(2-cyanoethenyl)hept-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate (CID 122592676) is 2-(2-cyanoethenyl)hept-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-(2-cyanoethenyl)hept-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-(2-cyanoethenyl)hept-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC1CO1.CCCCC=C(C=CC#N)C(=O)O.
What is the InChIKey of 2-(2-cyanoethenyl)hept-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate?
The InChIKey is MQOJDAJESGAHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2.C7H10O3/c1-2-3-4-6-9(10(12)13)7-5-8-11;1-5(2)7(8)10-4-6-3-9-6/h5-7H,2-4H2,1H3,(H,12,13);6H,1,3-4H2,2H3.
What are the key properties of 2-(2-cyanoethenyl)hept-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate?
2-(2-cyanoethenyl)hept-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate has a molecular weight of 321.37 g/mol, XLogP of 2.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyanoethenyl)hept-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate is sourced from PubChem (CID 122592676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).