ethane;[(3Z,5Z)-3-(methylamino)hepta-1,3,5-trien-4-yl] formate

C11H19NO2 — CID 142245116

IUPACethane;[(3Z,5Z)-3-(methylamino)hepta-1,3,5-trien-4-yl] formate
SMILESC=C/C(NC)=C(\C=C/C)OC=O.CC
InChIInChI=1S/C9H13NO2.C2H6/c1-4-6-9(12-7-11)8(5-2)10-3;1-2/h4-7,10H,2H2,1,3H3;1-2H3/b6-4-,9-8-;
InChIKeyRCSRVUUSHYILKB-WYURWAOTSA-N
MW197.28 g/mol
LogP2.38
Rot. Bonds5

About ethane;[(3Z,5Z)-3-(methylamino)hepta-1,3,5-trien-4-yl] formate

ethane;[(3Z,5Z)-3-(methylamino)hepta-1,3,5-trien-4-yl] formate (PubChem CID 142245116) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is ethane;[(3Z,5Z)-3-(methylamino)hepta-1,3,5-trien-4-yl] formate.

Molecular Properties

Compound Nameethane;[(3Z,5Z)-3-(methylamino)hepta-1,3,5-trien-4-yl] formate
PubChem CID142245116
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Nameethane;[(3Z,5Z)-3-(methylamino)hepta-1,3,5-trien-4-yl] formate
SMILESC=C/C(NC)=C(\C=C/C)OC=O.CC
InChIInChI=1S/C9H13NO2.C2H6/c1-4-6-9(12-7-11)8(5-2)10-3;1-2/h4-7,10H,2H2,1,3H3;1-2H3/b6-4-,9-8-;
InChIKeyRCSRVUUSHYILKB-WYURWAOTSA-N
XLogP2.38
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;[(3Z,5Z)-3-(methylamino)hepta-1,3,5-trien-4-yl] formate?
The IUPAC name of ethane;[(3Z,5Z)-3-(methylamino)hepta-1,3,5-trien-4-yl] formate (CID 142245116) is ethane;[(3Z,5Z)-3-(methylamino)hepta-1,3,5-trien-4-yl] formate.
What is the SMILES notation for ethane;[(3Z,5Z)-3-(methylamino)hepta-1,3,5-trien-4-yl] formate?
The canonical SMILES for ethane;[(3Z,5Z)-3-(methylamino)hepta-1,3,5-trien-4-yl] formate is C=C/C(NC)=C(\C=C/C)OC=O.CC.
What is the InChIKey of ethane;[(3Z,5Z)-3-(methylamino)hepta-1,3,5-trien-4-yl] formate?
The InChIKey is RCSRVUUSHYILKB-WYURWAOTSA-N. The full InChI is InChI=1S/C9H13NO2.C2H6/c1-4-6-9(12-7-11)8(5-2)10-3;1-2/h4-7,10H,2H2,1,3H3;1-2H3/b6-4-,9-8-;.
What are the key properties of ethane;[(3Z,5Z)-3-(methylamino)hepta-1,3,5-trien-4-yl] formate?
ethane;[(3Z,5Z)-3-(methylamino)hepta-1,3,5-trien-4-yl] formate has a molecular weight of 197.28 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[(3Z,5Z)-3-(methylamino)hepta-1,3,5-trien-4-yl] formate is sourced from PubChem (CID 142245116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).