ethane;N-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]propan-2-imine

C13H23N — CID 142185116

IUPACethane;N-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]propan-2-imine
SMILESC/C=C\C=C(/C=C\C)N=C(C)C.CC
InChIInChI=1S/C11H17N.C2H6/c1-5-7-9-11(8-6-2)12-10(3)4;1-2/h5-9H,1-4H3;1-2H3/b7-5-,8-6-,11-9+;
InChIKeySTVPCKINCVRCRC-FUOSITBXSA-N
MW193.33 g/mol
LogP4.53
Rot. Bonds3

About ethane;N-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]propan-2-imine

ethane;N-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]propan-2-imine (PubChem CID 142185116) has the molecular formula C13H23N and a molecular weight of 193.33 g/mol. Its IUPAC name is ethane;N-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]propan-2-imine.

Molecular Properties

Compound Nameethane;N-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]propan-2-imine
PubChem CID142185116
Molecular FormulaC13H23N
Molecular Weight193.33 g/mol
Exact Mass193.18
IUPAC Nameethane;N-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]propan-2-imine
SMILESC/C=C\C=C(/C=C\C)N=C(C)C.CC
InChIInChI=1S/C11H17N.C2H6/c1-5-7-9-11(8-6-2)12-10(3)4;1-2/h5-9H,1-4H3;1-2H3/b7-5-,8-6-,11-9+;
InChIKeySTVPCKINCVRCRC-FUOSITBXSA-N
XLogP4.53
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.33
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;N-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]propan-2-imine?
The IUPAC name of ethane;N-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]propan-2-imine (CID 142185116) is ethane;N-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]propan-2-imine.
What is the SMILES notation for ethane;N-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]propan-2-imine?
The canonical SMILES for ethane;N-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]propan-2-imine is C/C=C\C=C(/C=C\C)N=C(C)C.CC.
What is the InChIKey of ethane;N-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]propan-2-imine?
The InChIKey is STVPCKINCVRCRC-FUOSITBXSA-N. The full InChI is InChI=1S/C11H17N.C2H6/c1-5-7-9-11(8-6-2)12-10(3)4;1-2/h5-9H,1-4H3;1-2H3/b7-5-,8-6-,11-9+;.
What are the key properties of ethane;N-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]propan-2-imine?
ethane;N-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]propan-2-imine has a molecular weight of 193.33 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]propan-2-imine is sourced from PubChem (CID 142185116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).