ethyl (3Z)-5-amino-2-methylidenehexa-3,5-dienoate

C9H13NO2 — CID 144558477

IUPACethyl (3Z)-5-amino-2-methylidenehexa-3,5-dienoate
SMILESC=C(N)/C=C\C(=C)C(=O)OCC
InChIInChI=1S/C9H13NO2/c1-4-12-9(11)7(2)5-6-8(3)10/h5-6H,2-4,10H2,1H3/b6-5-
InChIKeyJSQGCSOPZJNPLR-WAYWQWQTSA-N
MW167.21 g/mol
LogP1.13
Rot. Bonds4

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

ethyl (3Z)-5-amino-2-methylidenehexa-3,5-dienoate (PubChem CID 144558477) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is ethyl (3Z)-5-amino-2-methylidenehexa-3,5-dienoate.

Molecular Properties

Compound Nameethyl (3Z)-5-amino-2-methylidenehexa-3,5-dienoate
PubChem CID144558477
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Nameethyl (3Z)-5-amino-2-methylidenehexa-3,5-dienoate
SMILESC=C(N)/C=C\C(=C)C(=O)OCC
InChIInChI=1S/C9H13NO2/c1-4-12-9(11)7(2)5-6-8(3)10/h5-6H,2-4,10H2,1H3/b6-5-
InChIKeyJSQGCSOPZJNPLR-WAYWQWQTSA-N
XLogP1.13
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.13
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

ethyl (E,2Z)-2-(1-aminoethylidene)-5-oxohex-3-enoate
CID 12101946
ethyl (Z,2E)-2-(1-aminoethylidene)-5-oxohex-3-enoate
CID 135009610
Ethyl 4-aminodihydrocinnamate
CID 139262688
1,4-Cyclopentadiene-1-carboxylic acid, 3-(1-aminoethylidene)-, methyl ester
CID 5367342
Butyl 5-amino-2-methylidene-5-oxopent-3-enoate
CID 53837414
ethyl (E,2Z)-2-(1-aminoethylidene)hex-3-enoate
CID 58117327
5-O-ethyl 1-O-methyl (E,4E)-4-(1-amino-2-methylpropylidene)pent-2-enedioate
CID 58731721
[(2Z)-1-amino-4-ethoxycarbonylpenta-2,4-dienylidene]tungsten
CID 58879973
Methyl 3-amino-2-methylbenzene-5-ide-1-carboxylate;yttrium
CID 59696394
Methyl 2-(3-aminocyclohexa-2,4-dien-1-ylidene)acetate
CID 66758733
Ethyl 4-amino-4-methylcyclohexa-1,5-diene-1-carboxylate
CID 70607059
4-(1-Amino-2-methyl-propylidene)-pent-2-enedioic acid 5-ethyl ester 1-methyl ester
CID 72404831

Frequently Asked Questions

What is the IUPAC name of ethyl (3Z)-5-amino-2-methylidenehexa-3,5-dienoate?
The IUPAC name of ethyl (3Z)-5-amino-2-methylidenehexa-3,5-dienoate (CID 144558477) is ethyl (3Z)-5-amino-2-methylidenehexa-3,5-dienoate.
What is the SMILES notation for ethyl (3Z)-5-amino-2-methylidenehexa-3,5-dienoate?
The canonical SMILES for ethyl (3Z)-5-amino-2-methylidenehexa-3,5-dienoate is C=C(N)/C=C\C(=C)C(=O)OCC.
What is the InChIKey of ethyl (3Z)-5-amino-2-methylidenehexa-3,5-dienoate?
The InChIKey is JSQGCSOPZJNPLR-WAYWQWQTSA-N. The full InChI is InChI=1S/C9H13NO2/c1-4-12-9(11)7(2)5-6-8(3)10/h5-6H,2-4,10H2,1H3/b6-5-.
What are the key properties of ethyl (3Z)-5-amino-2-methylidenehexa-3,5-dienoate?
ethyl (3Z)-5-amino-2-methylidenehexa-3,5-dienoate has a molecular weight of 167.21 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3Z)-5-amino-2-methylidenehexa-3,5-dienoate is sourced from PubChem (CID 144558477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).