ethane;(2E,4Z)-5-methoxy-4-methylhexa-2,4-dien-1-amine;propane

C13H29NO — CID 143386964

IUPACethane;(2E,4Z)-5-methoxy-4-methylhexa-2,4-dien-1-amine;propane
SMILESCC.CCC.CO/C(C)=C(C)\C=C\CN
InChIInChI=1S/C8H15NO.C3H8.C2H6/c1-7(5-4-6-9)8(2)10-3;1-3-2;1-2/h4-5H,6,9H2,1-3H3;3H2,1-2H3;1-2H3/b5-4+,8-7-;;
InChIKeyLTZZOXFPGZGEER-GQPZGLEPSA-N
MW215.38 g/mol
LogP3.88
Rot. Bonds3

About ethane;(2E,4Z)-5-methoxy-4-methylhexa-2,4-dien-1-amine;propane

ethane;(2E,4Z)-5-methoxy-4-methylhexa-2,4-dien-1-amine;propane (PubChem CID 143386964) has the molecular formula C13H29NO and a molecular weight of 215.38 g/mol. Its IUPAC name is ethane;(2E,4Z)-5-methoxy-4-methylhexa-2,4-dien-1-amine;propane.

Molecular Properties

Compound Nameethane;(2E,4Z)-5-methoxy-4-methylhexa-2,4-dien-1-amine;propane
PubChem CID143386964
Molecular FormulaC13H29NO
Molecular Weight215.38 g/mol
Exact Mass215.22
IUPAC Nameethane;(2E,4Z)-5-methoxy-4-methylhexa-2,4-dien-1-amine;propane
SMILESCC.CCC.CO/C(C)=C(C)\C=C\CN
InChIInChI=1S/C8H15NO.C3H8.C2H6/c1-7(5-4-6-9)8(2)10-3;1-3-2;1-2/h4-5H,6,9H2,1-3H3;3H2,1-2H3;1-2H3/b5-4+,8-7-;;
InChIKeyLTZZOXFPGZGEER-GQPZGLEPSA-N
XLogP3.88
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.38
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;(2E,4Z)-5-methoxy-4-methylhexa-2,4-dien-1-amine;propane?
The IUPAC name of ethane;(2E,4Z)-5-methoxy-4-methylhexa-2,4-dien-1-amine;propane (CID 143386964) is ethane;(2E,4Z)-5-methoxy-4-methylhexa-2,4-dien-1-amine;propane.
What is the SMILES notation for ethane;(2E,4Z)-5-methoxy-4-methylhexa-2,4-dien-1-amine;propane?
The canonical SMILES for ethane;(2E,4Z)-5-methoxy-4-methylhexa-2,4-dien-1-amine;propane is CC.CCC.CO/C(C)=C(C)\C=C\CN.
What is the InChIKey of ethane;(2E,4Z)-5-methoxy-4-methylhexa-2,4-dien-1-amine;propane?
The InChIKey is LTZZOXFPGZGEER-GQPZGLEPSA-N. The full InChI is InChI=1S/C8H15NO.C3H8.C2H6/c1-7(5-4-6-9)8(2)10-3;1-3-2;1-2/h4-5H,6,9H2,1-3H3;3H2,1-2H3;1-2H3/b5-4+,8-7-;;.
What are the key properties of ethane;(2E,4Z)-5-methoxy-4-methylhexa-2,4-dien-1-amine;propane?
ethane;(2E,4Z)-5-methoxy-4-methylhexa-2,4-dien-1-amine;propane has a molecular weight of 215.38 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2E,4Z)-5-methoxy-4-methylhexa-2,4-dien-1-amine;propane is sourced from PubChem (CID 143386964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).