(4aS,8aR)-2-ethyl-3-[(Z)-prop-1-enyl]-4a,5,6,7,8,8a-hexahydroquinoxaline

C13H20N2 — CID 126746716

IUPAC(4aS,8aR)-2-ethyl-3-[(Z)-prop-1-enyl]-4a,5,6,7,8,8a-hexahydroquinoxaline
SMILESC/C=C\C1=N[C@H]2CCCC[C@H]2N=C1CC
InChIInChI=1S/C13H20N2/c1-3-7-11-10(4-2)14-12-8-5-6-9-13(12)15-11/h3,7,12-13H,4-6,8-9H2,1-2H3/b7-3-/t12-,13+/m1/s1
InChIKeyYXJKAOUDYYIYBN-KQMXKCMJSA-N
MW204.32 g/mol
LogP3.18
Rot. Bonds2

About (4aS,8aR)-2-ethyl-3-[(Z)-prop-1-enyl]-4a,5,6,7,8,8a-hexahydroquinoxaline

(4aS,8aR)-2-ethyl-3-[(Z)-prop-1-enyl]-4a,5,6,7,8,8a-hexahydroquinoxaline (PubChem CID 126746716) has the molecular formula C13H20N2 and a molecular weight of 204.32 g/mol. Its IUPAC name is (4aS,8aR)-2-ethyl-3-[(Z)-prop-1-enyl]-4a,5,6,7,8,8a-hexahydroquinoxaline.

Molecular Properties

Compound Name(4aS,8aR)-2-ethyl-3-[(Z)-prop-1-enyl]-4a,5,6,7,8,8a-hexahydroquinoxaline
PubChem CID126746716
Molecular FormulaC13H20N2
Molecular Weight204.32 g/mol
Exact Mass204.16
IUPAC Name(4aS,8aR)-2-ethyl-3-[(Z)-prop-1-enyl]-4a,5,6,7,8,8a-hexahydroquinoxaline
SMILESC/C=C\C1=N[C@H]2CCCC[C@H]2N=C1CC
InChIInChI=1S/C13H20N2/c1-3-7-11-10(4-2)14-12-8-5-6-9-13(12)15-11/h3,7,12-13H,4-6,8-9H2,1-2H3/b7-3-/t12-,13+/m1/s1
InChIKeyYXJKAOUDYYIYBN-KQMXKCMJSA-N
XLogP3.18
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.32
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-2-ethyl-3-[(Z)-prop-1-enyl]-4a,5,6,7,8,8a-hexahydroquinoxaline?
The IUPAC name of (4aS,8aR)-2-ethyl-3-[(Z)-prop-1-enyl]-4a,5,6,7,8,8a-hexahydroquinoxaline (CID 126746716) is (4aS,8aR)-2-ethyl-3-[(Z)-prop-1-enyl]-4a,5,6,7,8,8a-hexahydroquinoxaline.
What is the SMILES notation for (4aS,8aR)-2-ethyl-3-[(Z)-prop-1-enyl]-4a,5,6,7,8,8a-hexahydroquinoxaline?
The canonical SMILES for (4aS,8aR)-2-ethyl-3-[(Z)-prop-1-enyl]-4a,5,6,7,8,8a-hexahydroquinoxaline is C/C=C\C1=N[C@H]2CCCC[C@H]2N=C1CC.
What is the InChIKey of (4aS,8aR)-2-ethyl-3-[(Z)-prop-1-enyl]-4a,5,6,7,8,8a-hexahydroquinoxaline?
The InChIKey is YXJKAOUDYYIYBN-KQMXKCMJSA-N. The full InChI is InChI=1S/C13H20N2/c1-3-7-11-10(4-2)14-12-8-5-6-9-13(12)15-11/h3,7,12-13H,4-6,8-9H2,1-2H3/b7-3-/t12-,13+/m1/s1.
What are the key properties of (4aS,8aR)-2-ethyl-3-[(Z)-prop-1-enyl]-4a,5,6,7,8,8a-hexahydroquinoxaline?
(4aS,8aR)-2-ethyl-3-[(Z)-prop-1-enyl]-4a,5,6,7,8,8a-hexahydroquinoxaline has a molecular weight of 204.32 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-2-ethyl-3-[(Z)-prop-1-enyl]-4a,5,6,7,8,8a-hexahydroquinoxaline is sourced from PubChem (CID 126746716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).