ethyl (E)-5,5-dimethyl-6-oxo-6-(propan-2-ylamino)hex-2-enoate

C13H23NO3 — CID 146168828

IUPACethyl (E)-5,5-dimethyl-6-oxo-6-(propan-2-ylamino)hex-2-enoate
SMILESCCOC(=O)/C=C/CC(C)(C)C(=O)NC(C)C
InChIInChI=1S/C13H23NO3/c1-6-17-11(15)8-7-9-13(4,5)12(16)14-10(2)3/h7-8,10H,6,9H2,1-5H3,(H,14,16)/b8-7+
InChIKeyFBBQBYOYRJMOOI-BQYQJAHWSA-N
MW241.33 g/mol
LogP2.05
Rot. Bonds6

About ethyl (E)-5,5-dimethyl-6-oxo-6-(propan-2-ylamino)hex-2-enoate

ethyl (E)-5,5-dimethyl-6-oxo-6-(propan-2-ylamino)hex-2-enoate (PubChem CID 146168828) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is ethyl (E)-5,5-dimethyl-6-oxo-6-(propan-2-ylamino)hex-2-enoate.

Molecular Properties

Compound Nameethyl (E)-5,5-dimethyl-6-oxo-6-(propan-2-ylamino)hex-2-enoate
PubChem CID146168828
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Nameethyl (E)-5,5-dimethyl-6-oxo-6-(propan-2-ylamino)hex-2-enoate
SMILESCCOC(=O)/C=C/CC(C)(C)C(=O)NC(C)C
InChIInChI=1S/C13H23NO3/c1-6-17-11(15)8-7-9-13(4,5)12(16)14-10(2)3/h7-8,10H,6,9H2,1-5H3,(H,14,16)/b8-7+
InChIKeyFBBQBYOYRJMOOI-BQYQJAHWSA-N
XLogP2.05
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 5372614
[(2E)-10-(2-methylpropylamino)-10-oxodeca-2,4,8-trienyl] 3-methylbutanoate
CID 172753122
3-((r)-3,3-Dimethyl-4-oxo-azetidin-2-yl)-acrylic acid methyl ester
CID 129828719
ethyl (E)-5-methyl-5-(pentylcarbamoyl)hept-2-enoate
CID 146168782
ethyl (E)-5-methyl-6-[methyl(propan-2-yl)amino]-6-oxohex-2-enoate
CID 176436206
ethyl (E)-5-ethyl-5-(pentylcarbamoyl)hept-2-enoate
CID 176436216
2-(E)-Heptenoic acid, (4S)-4-[((R)-alanyl)amino]-6-methyl-, ethyl ester
CID 5364159
2-Heptenoic acid, 4-(formylamino)-6-methyl-, ethyl ester
CID 5373485
methyl (E)-3-(3,3-dimethyl-4-oxoazetidin-2-yl)prop-2-enoate
CID 14297020
Ethyl (2E)-4-[(2-aminopropanoyl)amino]-6-methyl-2-heptenoate
CID 91692174
ethyl (E)-4-[[(E)-6,6-dimethyl-5-(methylamino)-2-propan-2-ylhept-3-enoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 21031980
ethyl (E)-4-[[(E)-but-2-enoyl]amino]pent-2-enoate
CID 23592051

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-5,5-dimethyl-6-oxo-6-(propan-2-ylamino)hex-2-enoate?
The IUPAC name of ethyl (E)-5,5-dimethyl-6-oxo-6-(propan-2-ylamino)hex-2-enoate (CID 146168828) is ethyl (E)-5,5-dimethyl-6-oxo-6-(propan-2-ylamino)hex-2-enoate.
What is the SMILES notation for ethyl (E)-5,5-dimethyl-6-oxo-6-(propan-2-ylamino)hex-2-enoate?
The canonical SMILES for ethyl (E)-5,5-dimethyl-6-oxo-6-(propan-2-ylamino)hex-2-enoate is CCOC(=O)/C=C/CC(C)(C)C(=O)NC(C)C.
What is the InChIKey of ethyl (E)-5,5-dimethyl-6-oxo-6-(propan-2-ylamino)hex-2-enoate?
The InChIKey is FBBQBYOYRJMOOI-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H23NO3/c1-6-17-11(15)8-7-9-13(4,5)12(16)14-10(2)3/h7-8,10H,6,9H2,1-5H3,(H,14,16)/b8-7+.
What are the key properties of ethyl (E)-5,5-dimethyl-6-oxo-6-(propan-2-ylamino)hex-2-enoate?
ethyl (E)-5,5-dimethyl-6-oxo-6-(propan-2-ylamino)hex-2-enoate has a molecular weight of 241.33 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-5,5-dimethyl-6-oxo-6-(propan-2-ylamino)hex-2-enoate is sourced from PubChem (CID 146168828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).