ethyl 7-[(2-acetyloxyacetyl)amino]-4,4-dimethyl-2-methylideneheptanoate

C16H27NO5 — CID 162408097

IUPACethyl 7-[(2-acetyloxyacetyl)amino]-4,4-dimethyl-2-methylideneheptanoate
SMILESC=C(CC(C)(C)CCCNC(=O)COC(C)=O)C(=O)OCC
InChIInChI=1S/C16H27NO5/c1-6-21-15(20)12(2)10-16(4,5)8-7-9-17-14(19)11-22-13(3)18/h2,6-11H2,1,3-5H3,(H,17,19)
InChIKeyLAXAYQULEWIJDQ-UHFFFAOYSA-N
MW313.39 g/mol
LogP1.98
Rot. Bonds10

About ethyl 7-[(2-acetyloxyacetyl)amino]-4,4-dimethyl-2-methylideneheptanoate

ethyl 7-[(2-acetyloxyacetyl)amino]-4,4-dimethyl-2-methylideneheptanoate (PubChem CID 162408097) has the molecular formula C16H27NO5 and a molecular weight of 313.39 g/mol. Its IUPAC name is ethyl 7-[(2-acetyloxyacetyl)amino]-4,4-dimethyl-2-methylideneheptanoate.

Molecular Properties

Compound Nameethyl 7-[(2-acetyloxyacetyl)amino]-4,4-dimethyl-2-methylideneheptanoate
PubChem CID162408097
Molecular FormulaC16H27NO5
Molecular Weight313.39 g/mol
Exact Mass313.19
IUPAC Nameethyl 7-[(2-acetyloxyacetyl)amino]-4,4-dimethyl-2-methylideneheptanoate
SMILESC=C(CC(C)(C)CCCNC(=O)COC(C)=O)C(=O)OCC
InChIInChI=1S/C16H27NO5/c1-6-21-15(20)12(2)10-16(4,5)8-7-9-17-14(19)11-22-13(3)18/h2,6-11H2,1,3-5H3,(H,17,19)
InChIKeyLAXAYQULEWIJDQ-UHFFFAOYSA-N
XLogP1.98
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 7-benzamido-4,4-dimethyl-2-methylideneheptanoate
CID 162408957
[2-oxo-2-(pentadecylamino)ethyl] acetate
CID 11088732
[2-oxo-2-(tetradecylamino)ethyl] 2-methylprop-2-enoate
CID 171651399
[2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoethyl] N-tert-butylcarbamate
CID 90205910
ethyl 2-(tert-butylamino)-2-oxoacetate;ethyl 2-methylprop-2-enoate
CID 19391810
1-O-ethyl 2-O-[2-(2-methylprop-2-enoylamino)ethyl] oxalate
CID 118147420
ethyl 2-[(3-oxobutanoylamino)methyl]prop-2-enoate
CID 141340682
ethyl 2-[(2-bromo-2-methylpropoxy)methyl]prop-2-enoate
CID 141483564
bis(ethyl 2-methylidenebutanoate);propanedioic acid
CID 87587562
ethyl 2,4-dimethylidene-5-oxohexanoate
CID 11116678
diethyl 4,4-dicyano-2,6-dimethylideneheptanedioate
CID 86168566
ethyl 2-(hydroperoxymethyl)prop-2-enoate
CID 19795051

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(2-acetyloxyacetyl)amino]-4,4-dimethyl-2-methylideneheptanoate?
The IUPAC name of ethyl 7-[(2-acetyloxyacetyl)amino]-4,4-dimethyl-2-methylideneheptanoate (CID 162408097) is ethyl 7-[(2-acetyloxyacetyl)amino]-4,4-dimethyl-2-methylideneheptanoate.
What is the SMILES notation for ethyl 7-[(2-acetyloxyacetyl)amino]-4,4-dimethyl-2-methylideneheptanoate?
The canonical SMILES for ethyl 7-[(2-acetyloxyacetyl)amino]-4,4-dimethyl-2-methylideneheptanoate is C=C(CC(C)(C)CCCNC(=O)COC(C)=O)C(=O)OCC.
What is the InChIKey of ethyl 7-[(2-acetyloxyacetyl)amino]-4,4-dimethyl-2-methylideneheptanoate?
The InChIKey is LAXAYQULEWIJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO5/c1-6-21-15(20)12(2)10-16(4,5)8-7-9-17-14(19)11-22-13(3)18/h2,6-11H2,1,3-5H3,(H,17,19).
What are the key properties of ethyl 7-[(2-acetyloxyacetyl)amino]-4,4-dimethyl-2-methylideneheptanoate?
ethyl 7-[(2-acetyloxyacetyl)amino]-4,4-dimethyl-2-methylideneheptanoate has a molecular weight of 313.39 g/mol, XLogP of 1.98, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(2-acetyloxyacetyl)amino]-4,4-dimethyl-2-methylideneheptanoate is sourced from PubChem (CID 162408097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).