ethane;(1Z,3Z,6Z)-6-ethenylocta-1,3,6-trien-1-amine

C12H21N — CID 145186821

IUPACethane;(1Z,3Z,6Z)-6-ethenylocta-1,3,6-trien-1-amine
SMILESC=C/C(=C\C)C/C=C\C=C/N.CC
InChIInChI=1S/C10H15N.C2H6/c1-3-10(4-2)8-6-5-7-9-11;1-2/h3-7,9H,1,8,11H2,2H3;1-2H3/b6-5-,9-7-,10-4+;
InChIKeyMWOLUOQCVRIOSP-UBONGQBJSA-N
MW179.31 g/mol
LogP3.56
Rot. Bonds4

About ethane;(1Z,3Z,6Z)-6-ethenylocta-1,3,6-trien-1-amine

ethane;(1Z,3Z,6Z)-6-ethenylocta-1,3,6-trien-1-amine (PubChem CID 145186821) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is ethane;(1Z,3Z,6Z)-6-ethenylocta-1,3,6-trien-1-amine.

Molecular Properties

Compound Nameethane;(1Z,3Z,6Z)-6-ethenylocta-1,3,6-trien-1-amine
PubChem CID145186821
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Nameethane;(1Z,3Z,6Z)-6-ethenylocta-1,3,6-trien-1-amine
SMILESC=C/C(=C\C)C/C=C\C=C/N.CC
InChIInChI=1S/C10H15N.C2H6/c1-3-10(4-2)8-6-5-7-9-11;1-2/h3-7,9H,1,8,11H2,2H3;1-2H3/b6-5-,9-7-,10-4+;
InChIKeyMWOLUOQCVRIOSP-UBONGQBJSA-N
XLogP3.56
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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;(1Z,3Z,6Z)-6-ethenylocta-1,3,6-trien-1-amine?
The IUPAC name of ethane;(1Z,3Z,6Z)-6-ethenylocta-1,3,6-trien-1-amine (CID 145186821) is ethane;(1Z,3Z,6Z)-6-ethenylocta-1,3,6-trien-1-amine.
What is the SMILES notation for ethane;(1Z,3Z,6Z)-6-ethenylocta-1,3,6-trien-1-amine?
The canonical SMILES for ethane;(1Z,3Z,6Z)-6-ethenylocta-1,3,6-trien-1-amine is C=C/C(=C\C)C/C=C\C=C/N.CC.
What is the InChIKey of ethane;(1Z,3Z,6Z)-6-ethenylocta-1,3,6-trien-1-amine?
The InChIKey is MWOLUOQCVRIOSP-UBONGQBJSA-N. The full InChI is InChI=1S/C10H15N.C2H6/c1-3-10(4-2)8-6-5-7-9-11;1-2/h3-7,9H,1,8,11H2,2H3;1-2H3/b6-5-,9-7-,10-4+;.
What are the key properties of ethane;(1Z,3Z,6Z)-6-ethenylocta-1,3,6-trien-1-amine?
ethane;(1Z,3Z,6Z)-6-ethenylocta-1,3,6-trien-1-amine has a molecular weight of 179.31 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(1Z,3Z,6Z)-6-ethenylocta-1,3,6-trien-1-amine is sourced from PubChem (CID 145186821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).