ethane;[(3Z)-5-(methylamino)-2-methylidenehexa-3,5-dienyl] acetate

C12H21NO2 — CID 154643546

IUPACethane;[(3Z)-5-(methylamino)-2-methylidenehexa-3,5-dienyl] acetate
SMILESC=C(/C=C\C(=C)NC)COC(C)=O.CC
InChIInChI=1S/C10H15NO2.C2H6/c1-8(7-13-10(3)12)5-6-9(2)11-4;1-2/h5-6,11H,1-2,7H2,3-4H3;1-2H3/b6-5-;
InChIKeyXBDHCZJWRDIKQO-YSMBQZINSA-N
MW211.30 g/mol
LogP2.42
Rot. Bonds5

About ethane;[(3Z)-5-(methylamino)-2-methylidenehexa-3,5-dienyl] acetate

ethane;[(3Z)-5-(methylamino)-2-methylidenehexa-3,5-dienyl] acetate (PubChem CID 154643546) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is ethane;[(3Z)-5-(methylamino)-2-methylidenehexa-3,5-dienyl] acetate.

Molecular Properties

Compound Nameethane;[(3Z)-5-(methylamino)-2-methylidenehexa-3,5-dienyl] acetate
PubChem CID154643546
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Nameethane;[(3Z)-5-(methylamino)-2-methylidenehexa-3,5-dienyl] acetate
SMILESC=C(/C=C\C(=C)NC)COC(C)=O.CC
InChIInChI=1S/C10H15NO2.C2H6/c1-8(7-13-10(3)12)5-6-9(2)11-4;1-2/h5-6,11H,1-2,7H2,3-4H3;1-2H3/b6-5-;
InChIKeyXBDHCZJWRDIKQO-YSMBQZINSA-N
XLogP2.42
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;[(3Z)-5-(methylamino)-2-methylidenehexa-3,5-dienyl] acetate?
The IUPAC name of ethane;[(3Z)-5-(methylamino)-2-methylidenehexa-3,5-dienyl] acetate (CID 154643546) is ethane;[(3Z)-5-(methylamino)-2-methylidenehexa-3,5-dienyl] acetate.
What is the SMILES notation for ethane;[(3Z)-5-(methylamino)-2-methylidenehexa-3,5-dienyl] acetate?
The canonical SMILES for ethane;[(3Z)-5-(methylamino)-2-methylidenehexa-3,5-dienyl] acetate is C=C(/C=C\C(=C)NC)COC(C)=O.CC.
What is the InChIKey of ethane;[(3Z)-5-(methylamino)-2-methylidenehexa-3,5-dienyl] acetate?
The InChIKey is XBDHCZJWRDIKQO-YSMBQZINSA-N. The full InChI is InChI=1S/C10H15NO2.C2H6/c1-8(7-13-10(3)12)5-6-9(2)11-4;1-2/h5-6,11H,1-2,7H2,3-4H3;1-2H3/b6-5-;.
What are the key properties of ethane;[(3Z)-5-(methylamino)-2-methylidenehexa-3,5-dienyl] acetate?
ethane;[(3Z)-5-(methylamino)-2-methylidenehexa-3,5-dienyl] acetate has a molecular weight of 211.30 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[(3Z)-5-(methylamino)-2-methylidenehexa-3,5-dienyl] acetate is sourced from PubChem (CID 154643546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).