2-ethenyl-4,4-dimethyl-1,3-oxazol-5-one;2-methylidenehexanoate

C14H20NO4- — CID 20505705

IUPAC2-ethenyl-4,4-dimethyl-1,3-oxazol-5-one;2-methylidenehexanoate
SMILESC=C(CCCC)C(=O)[O-].C=CC1=NC(C)(C)C(=O)O1
InChIInChI=1S/C7H9NO2.C7H12O2/c1-4-5-8-7(2,3)6(9)10-5;1-3-4-5-6(2)7(8)9/h4H,1H2,2-3H3;2-5H2,1H3,(H,8,9)/p-1
InChIKeyWGIQJXKUXYYLBH-UHFFFAOYSA-M
MW266.32 g/mol
LogP1.39
Rot. Bonds5

About 2-ethenyl-4,4-dimethyl-1,3-oxazol-5-one;2-methylidenehexanoate

2-ethenyl-4,4-dimethyl-1,3-oxazol-5-one;2-methylidenehexanoate (PubChem CID 20505705) has the molecular formula C14H20NO4- and a molecular weight of 266.32 g/mol. Its IUPAC name is 2-ethenyl-4,4-dimethyl-1,3-oxazol-5-one;2-methylidenehexanoate.

Molecular Properties

Compound Name2-ethenyl-4,4-dimethyl-1,3-oxazol-5-one;2-methylidenehexanoate
PubChem CID20505705
Molecular FormulaC14H20NO4-
Molecular Weight266.32 g/mol
Exact Mass266.14
IUPAC Name2-ethenyl-4,4-dimethyl-1,3-oxazol-5-one;2-methylidenehexanoate
SMILESC=C(CCCC)C(=O)[O-].C=CC1=NC(C)(C)C(=O)O1
InChIInChI=1S/C7H9NO2.C7H12O2/c1-4-5-8-7(2,3)6(9)10-5;1-3-4-5-6(2)7(8)9/h4H,1H2,2-3H3;2-5H2,1H3,(H,8,9)/p-1
InChIKeyWGIQJXKUXYYLBH-UHFFFAOYSA-M
XLogP1.39
TPSA78.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 122669315
lead(2+);bis(2-methylidenehexanoate)
CID 88789371
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3,4-dimethylideneoctan-2-one
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2-methylidenehexanoic acid;zinc
CID 174824467
3-methylideneoctan-4-one
CID 11815902
ethane;2-methylidenehexanoic acid
CID 162072915
2-methylidenehexanoylazanide;terbium
CID 175783049
5-(methylamino)-2-methylidenepentanoate
CID 22247059
2-methylidenehexaneperoxoic acid;prop-1-ene
CID 174973905
11-methylidenetricosan-12-one
CID 146586592
2-methyl-5-methylidenenonan-4-one
CID 71483400

Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-4,4-dimethyl-1,3-oxazol-5-one;2-methylidenehexanoate?
The IUPAC name of 2-ethenyl-4,4-dimethyl-1,3-oxazol-5-one;2-methylidenehexanoate (CID 20505705) is 2-ethenyl-4,4-dimethyl-1,3-oxazol-5-one;2-methylidenehexanoate.
What is the SMILES notation for 2-ethenyl-4,4-dimethyl-1,3-oxazol-5-one;2-methylidenehexanoate?
The canonical SMILES for 2-ethenyl-4,4-dimethyl-1,3-oxazol-5-one;2-methylidenehexanoate is C=C(CCCC)C(=O)[O-].C=CC1=NC(C)(C)C(=O)O1.
What is the InChIKey of 2-ethenyl-4,4-dimethyl-1,3-oxazol-5-one;2-methylidenehexanoate?
The InChIKey is WGIQJXKUXYYLBH-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H9NO2.C7H12O2/c1-4-5-8-7(2,3)6(9)10-5;1-3-4-5-6(2)7(8)9/h4H,1H2,2-3H3;2-5H2,1H3,(H,8,9)/p-1.
What are the key properties of 2-ethenyl-4,4-dimethyl-1,3-oxazol-5-one;2-methylidenehexanoate?
2-ethenyl-4,4-dimethyl-1,3-oxazol-5-one;2-methylidenehexanoate has a molecular weight of 266.32 g/mol, XLogP of 1.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-4,4-dimethyl-1,3-oxazol-5-one;2-methylidenehexanoate is sourced from PubChem (CID 20505705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).