ethyl (3Z,5E)-5-amino-2-methylidenehepta-3,5-dienoate

C10H15NO2 — CID 89180128

IUPACethyl (3Z,5E)-5-amino-2-methylidenehepta-3,5-dienoate
SMILESC=C(/C=C\C(N)=C/C)C(=O)OCC
InChIInChI=1S/C10H15NO2/c1-4-9(11)7-6-8(3)10(12)13-5-2/h4,6-7H,3,5,11H2,1-2H3/b7-6-,9-4+
InChIKeyGVJOPEALPCOFEG-WSISTYIOSA-N
MW181.23 g/mol
LogP1.52
Rot. Bonds4

About ethyl (3Z,5E)-5-amino-2-methylidenehepta-3,5-dienoate

ethyl (3Z,5E)-5-amino-2-methylidenehepta-3,5-dienoate (PubChem CID 89180128) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is ethyl (3Z,5E)-5-amino-2-methylidenehepta-3,5-dienoate.

Molecular Properties

Compound Nameethyl (3Z,5E)-5-amino-2-methylidenehepta-3,5-dienoate
PubChem CID89180128
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Nameethyl (3Z,5E)-5-amino-2-methylidenehepta-3,5-dienoate
SMILESC=C(/C=C\C(N)=C/C)C(=O)OCC
InChIInChI=1S/C10H15NO2/c1-4-9(11)7-6-8(3)10(12)13-5-2/h4,6-7H,3,5,11H2,1-2H3/b7-6-,9-4+
InChIKeyGVJOPEALPCOFEG-WSISTYIOSA-N
XLogP1.52
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-O-ethyl 1-O-methyl 4-methylidenepent-2-enedioate
CID 173366689
ethyl (3Z)-5-hydrazinyl-2-methylidenehexa-3,5-dienoate
CID 143114007
ethyl (Z,5E)-5-hydroxyimino-2-methylidenepent-3-enoate
CID 146407574
ethyl 2-methylidene-4-phenylbut-3-enoate
CID 54282000
1-O-methyl 6-O-propyl (Z)-2,5-dimethylidenehex-3-enedioate
CID 140963717
ethyl 2-methylprop-2-enoate
CID 130475774
ethyl carbamate;bis(2-methylprop-1-ene)
CID 159122273
diethyl 2-methylidenepropanedioate;mercury
CID 174815236
4-(2-methylbutoxycarbonyl)penta-2,4-dienoic acid
CID 87339303
acetylene;ethyl (Z)-4-[ethyl(methyl)amino]-2-methylidenepent-3-enoate
CID 143740960
diethyl 2-cyano-4-methylidenepent-2-enedioate
CID 123187028
ethylideneurea;ethyl 2-methylprop-2-enoate
CID 175474375

Frequently Asked Questions

What is the IUPAC name of ethyl (3Z,5E)-5-amino-2-methylidenehepta-3,5-dienoate?
The IUPAC name of ethyl (3Z,5E)-5-amino-2-methylidenehepta-3,5-dienoate (CID 89180128) is ethyl (3Z,5E)-5-amino-2-methylidenehepta-3,5-dienoate.
What is the SMILES notation for ethyl (3Z,5E)-5-amino-2-methylidenehepta-3,5-dienoate?
The canonical SMILES for ethyl (3Z,5E)-5-amino-2-methylidenehepta-3,5-dienoate is C=C(/C=C\C(N)=C/C)C(=O)OCC.
What is the InChIKey of ethyl (3Z,5E)-5-amino-2-methylidenehepta-3,5-dienoate?
The InChIKey is GVJOPEALPCOFEG-WSISTYIOSA-N. The full InChI is InChI=1S/C10H15NO2/c1-4-9(11)7-6-8(3)10(12)13-5-2/h4,6-7H,3,5,11H2,1-2H3/b7-6-,9-4+.
What are the key properties of ethyl (3Z,5E)-5-amino-2-methylidenehepta-3,5-dienoate?
ethyl (3Z,5E)-5-amino-2-methylidenehepta-3,5-dienoate has a molecular weight of 181.23 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3Z,5E)-5-amino-2-methylidenehepta-3,5-dienoate is sourced from PubChem (CID 89180128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).