acetylene;ethyl (Z)-4-[ethyl(methyl)amino]-2-methylidenepent-3-enoate

C13H21NO2 — CID 143740960

IUPACacetylene;ethyl (Z)-4-[ethyl(methyl)amino]-2-methylidenepent-3-enoate
SMILESC#C.C=C(/C=C(/C)N(C)CC)C(=O)OCC
InChIInChI=1S/C11H19NO2.C2H2/c1-6-12(5)10(4)8-9(3)11(13)14-7-2;1-2/h8H,3,6-7H2,1-2,4-5H3;1-2H/b10-8-;
InChIKeyCRZCMTDPGRHFTL-DQMXGCRQSA-N
MW223.32 g/mol
LogP2.21
Rot. Bonds5

About acetylene;ethyl (Z)-4-[ethyl(methyl)amino]-2-methylidenepent-3-enoate

acetylene;ethyl (Z)-4-[ethyl(methyl)amino]-2-methylidenepent-3-enoate (PubChem CID 143740960) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is acetylene;ethyl (Z)-4-[ethyl(methyl)amino]-2-methylidenepent-3-enoate.

Molecular Properties

Compound Nameacetylene;ethyl (Z)-4-[ethyl(methyl)amino]-2-methylidenepent-3-enoate
PubChem CID143740960
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Nameacetylene;ethyl (Z)-4-[ethyl(methyl)amino]-2-methylidenepent-3-enoate
SMILESC#C.C=C(/C=C(/C)N(C)CC)C(=O)OCC
InChIInChI=1S/C11H19NO2.C2H2/c1-6-12(5)10(4)8-9(3)11(13)14-7-2;1-2/h8H,3,6-7H2,1-2,4-5H3;1-2H/b10-8-;
InChIKeyCRZCMTDPGRHFTL-DQMXGCRQSA-N
XLogP2.21
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,4-diazabicyclo[2.2.0]hexane;ethyl 3-[ethyl(methyl)amino]but-2-enoate
CID 70521869
diethyl 2-cyano-4-methylidenepent-2-enedioate
CID 123187028
ethyl 2-methylprop-2-enoate
CID 130475774
5-O-ethyl 1-O-methyl 4-methylidenepent-2-enedioate
CID 173366689
ethyl (3Z,5E)-5-amino-2-methylidenehepta-3,5-dienoate
CID 89180128
ethyl 2-oxo(213C)propanoate
CID 71309469
bis(hydroxymethyl) (E)-2-methyl-4-methylidenepent-2-enedioate
CID 178067121
ethyl (3Z)-5-hydrazinyl-2-methylidenehexa-3,5-dienoate
CID 143114007
ethane;bis(ethyl 2-methylprop-2-enoate)
CID 146295289
ethyl 2-methylprop-2-enoate;phosphane
CID 159151613
sodium ethyl 2-methylprop-2-enoate
CID 23346885
ethyl 2-methylprop-2-enoate;methane
CID 159235789

Frequently Asked Questions

What is the IUPAC name of acetylene;ethyl (Z)-4-[ethyl(methyl)amino]-2-methylidenepent-3-enoate?
The IUPAC name of acetylene;ethyl (Z)-4-[ethyl(methyl)amino]-2-methylidenepent-3-enoate (CID 143740960) is acetylene;ethyl (Z)-4-[ethyl(methyl)amino]-2-methylidenepent-3-enoate.
What is the SMILES notation for acetylene;ethyl (Z)-4-[ethyl(methyl)amino]-2-methylidenepent-3-enoate?
The canonical SMILES for acetylene;ethyl (Z)-4-[ethyl(methyl)amino]-2-methylidenepent-3-enoate is C#C.C=C(/C=C(/C)N(C)CC)C(=O)OCC.
What is the InChIKey of acetylene;ethyl (Z)-4-[ethyl(methyl)amino]-2-methylidenepent-3-enoate?
The InChIKey is CRZCMTDPGRHFTL-DQMXGCRQSA-N. The full InChI is InChI=1S/C11H19NO2.C2H2/c1-6-12(5)10(4)8-9(3)11(13)14-7-2;1-2/h8H,3,6-7H2,1-2,4-5H3;1-2H/b10-8-;.
What are the key properties of acetylene;ethyl (Z)-4-[ethyl(methyl)amino]-2-methylidenepent-3-enoate?
acetylene;ethyl (Z)-4-[ethyl(methyl)amino]-2-methylidenepent-3-enoate has a molecular weight of 223.32 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;ethyl (Z)-4-[ethyl(methyl)amino]-2-methylidenepent-3-enoate is sourced from PubChem (CID 143740960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).