ethyl 4,4-dimethyl-2-(prop-2-enylamino)pentanoate

C12H23NO2 — CID 62951544

IUPACethyl 4,4-dimethyl-2-(prop-2-enylamino)pentanoate
SMILESC=CCNC(CC(C)(C)C)C(=O)OCC
InChIInChI=1S/C12H23NO2/c1-6-8-13-10(9-12(3,4)5)11(14)15-7-2/h6,10,13H,1,7-9H2,2-5H3
InChIKeyLDEJRVOFANOMTM-UHFFFAOYSA-N
MW213.32 g/mol
LogP2.13
Rot. Bonds6

About ethyl 4,4-dimethyl-2-(prop-2-enylamino)pentanoate

ethyl 4,4-dimethyl-2-(prop-2-enylamino)pentanoate (PubChem CID 62951544) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is ethyl 4,4-dimethyl-2-(prop-2-enylamino)pentanoate.

Molecular Properties

Compound Nameethyl 4,4-dimethyl-2-(prop-2-enylamino)pentanoate
PubChem CID62951544
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Nameethyl 4,4-dimethyl-2-(prop-2-enylamino)pentanoate
SMILESC=CCNC(CC(C)(C)C)C(=O)OCC
InChIInChI=1S/C12H23NO2/c1-6-8-13-10(9-12(3,4)5)11(14)15-7-2/h6,10,13H,1,7-9H2,2-5H3
InChIKeyLDEJRVOFANOMTM-UHFFFAOYSA-N
XLogP2.13
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,4-dimethyl-2-(prop-2-enylamino)pentanoate?
The IUPAC name of ethyl 4,4-dimethyl-2-(prop-2-enylamino)pentanoate (CID 62951544) is ethyl 4,4-dimethyl-2-(prop-2-enylamino)pentanoate.
What is the SMILES notation for ethyl 4,4-dimethyl-2-(prop-2-enylamino)pentanoate?
The canonical SMILES for ethyl 4,4-dimethyl-2-(prop-2-enylamino)pentanoate is C=CCNC(CC(C)(C)C)C(=O)OCC.
What is the InChIKey of ethyl 4,4-dimethyl-2-(prop-2-enylamino)pentanoate?
The InChIKey is LDEJRVOFANOMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-6-8-13-10(9-12(3,4)5)11(14)15-7-2/h6,10,13H,1,7-9H2,2-5H3.
What are the key properties of ethyl 4,4-dimethyl-2-(prop-2-enylamino)pentanoate?
ethyl 4,4-dimethyl-2-(prop-2-enylamino)pentanoate has a molecular weight of 213.32 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4-dimethyl-2-(prop-2-enylamino)pentanoate is sourced from PubChem (CID 62951544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).