ethane;methane;(3Z)-5-methoxy-3-methylhexa-1,3,5-trien-2-amine;propane

C14H31NO — CID 142239242

IUPACethane;methane;(3Z)-5-methoxy-3-methylhexa-1,3,5-trien-2-amine;propane
SMILESC.C=C(/C=C(/C)C(=C)N)OC.CC.CCC
InChIInChI=1S/C8H13NO.C3H8.C2H6.CH4/c1-6(8(3)9)5-7(2)10-4;1-3-2;1-2;/h5H,2-3,9H2,1,4H3;3H2,1-2H3;1-2H3;1H4/b6-5-;;;
InChIKeyOBEDATWGABBMMR-WTUPQPTJSA-N
MW229.41 g/mol
LogP4.64
Rot. Bonds3

About ethane;methane;(3Z)-5-methoxy-3-methylhexa-1,3,5-trien-2-amine;propane

ethane;methane;(3Z)-5-methoxy-3-methylhexa-1,3,5-trien-2-amine;propane (PubChem CID 142239242) has the molecular formula C14H31NO and a molecular weight of 229.41 g/mol. Its IUPAC name is ethane;methane;(3Z)-5-methoxy-3-methylhexa-1,3,5-trien-2-amine;propane.

Molecular Properties

Compound Nameethane;methane;(3Z)-5-methoxy-3-methylhexa-1,3,5-trien-2-amine;propane
PubChem CID142239242
Molecular FormulaC14H31NO
Molecular Weight229.41 g/mol
Exact Mass229.24
IUPAC Nameethane;methane;(3Z)-5-methoxy-3-methylhexa-1,3,5-trien-2-amine;propane
SMILESC.C=C(/C=C(/C)C(=C)N)OC.CC.CCC
InChIInChI=1S/C8H13NO.C3H8.C2H6.CH4/c1-6(8(3)9)5-7(2)10-4;1-3-2;1-2;/h5H,2-3,9H2,1,4H3;3H2,1-2H3;1-2H3;1H4/b6-5-;;;
InChIKeyOBEDATWGABBMMR-WTUPQPTJSA-N
XLogP4.64
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.41
LogP ≤ 54.64
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;methane;(3Z)-5-methoxy-3-methylhexa-1,3,5-trien-2-amine;propane?
The IUPAC name of ethane;methane;(3Z)-5-methoxy-3-methylhexa-1,3,5-trien-2-amine;propane (CID 142239242) is ethane;methane;(3Z)-5-methoxy-3-methylhexa-1,3,5-trien-2-amine;propane.
What is the SMILES notation for ethane;methane;(3Z)-5-methoxy-3-methylhexa-1,3,5-trien-2-amine;propane?
The canonical SMILES for ethane;methane;(3Z)-5-methoxy-3-methylhexa-1,3,5-trien-2-amine;propane is C.C=C(/C=C(/C)C(=C)N)OC.CC.CCC.
What is the InChIKey of ethane;methane;(3Z)-5-methoxy-3-methylhexa-1,3,5-trien-2-amine;propane?
The InChIKey is OBEDATWGABBMMR-WTUPQPTJSA-N. The full InChI is InChI=1S/C8H13NO.C3H8.C2H6.CH4/c1-6(8(3)9)5-7(2)10-4;1-3-2;1-2;/h5H,2-3,9H2,1,4H3;3H2,1-2H3;1-2H3;1H4/b6-5-;;;.
What are the key properties of ethane;methane;(3Z)-5-methoxy-3-methylhexa-1,3,5-trien-2-amine;propane?
ethane;methane;(3Z)-5-methoxy-3-methylhexa-1,3,5-trien-2-amine;propane has a molecular weight of 229.41 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methane;(3Z)-5-methoxy-3-methylhexa-1,3,5-trien-2-amine;propane is sourced from PubChem (CID 142239242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).