ethane;(2E,4E)-5-(2-methyl-1-prop-2-enoxypropan-2-yl)hepta-2,4,6-trien-3-amine

C16H29NO — CID 143464209

IUPACethane;(2E,4E)-5-(2-methyl-1-prop-2-enoxypropan-2-yl)hepta-2,4,6-trien-3-amine
SMILESC=CCOCC(C)(C)/C(C=C)=C/C(N)=C\C.CC
InChIInChI=1S/C14H23NO.C2H6/c1-6-9-16-11-14(4,5)12(7-2)10-13(15)8-3;1-2/h6-8,10H,1-2,9,11,15H2,3-5H3;1-2H3/b12-10+,13-8+;
InChIKeyQMVFMXFMJKBKMP-LCWAWBMPSA-N
MW251.41 g/mol
LogP4.22
Rot. Bonds7

About ethane;(2E,4E)-5-(2-methyl-1-prop-2-enoxypropan-2-yl)hepta-2,4,6-trien-3-amine

ethane;(2E,4E)-5-(2-methyl-1-prop-2-enoxypropan-2-yl)hepta-2,4,6-trien-3-amine (PubChem CID 143464209) has the molecular formula C16H29NO and a molecular weight of 251.41 g/mol. Its IUPAC name is ethane;(2E,4E)-5-(2-methyl-1-prop-2-enoxypropan-2-yl)hepta-2,4,6-trien-3-amine.

Molecular Properties

Compound Nameethane;(2E,4E)-5-(2-methyl-1-prop-2-enoxypropan-2-yl)hepta-2,4,6-trien-3-amine
PubChem CID143464209
Molecular FormulaC16H29NO
Molecular Weight251.41 g/mol
Exact Mass251.22
IUPAC Nameethane;(2E,4E)-5-(2-methyl-1-prop-2-enoxypropan-2-yl)hepta-2,4,6-trien-3-amine
SMILESC=CCOCC(C)(C)/C(C=C)=C/C(N)=C\C.CC
InChIInChI=1S/C14H23NO.C2H6/c1-6-9-16-11-14(4,5)12(7-2)10-13(15)8-3;1-2/h6-8,10H,1-2,9,11,15H2,3-5H3;1-2H3/b12-10+,13-8+;
InChIKeyQMVFMXFMJKBKMP-LCWAWBMPSA-N
XLogP4.22
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.41
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethane;(2E,4E)-5-(2-methyl-1-prop-2-enoxypropan-2-yl)hepta-2,4,6-trien-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethane;(2E,4E)-5-(2-methyl-1-prop-2-enoxypropan-2-yl)hepta-2,4,6-trien-3-amine?
The IUPAC name of ethane;(2E,4E)-5-(2-methyl-1-prop-2-enoxypropan-2-yl)hepta-2,4,6-trien-3-amine (CID 143464209) is ethane;(2E,4E)-5-(2-methyl-1-prop-2-enoxypropan-2-yl)hepta-2,4,6-trien-3-amine.
What is the SMILES notation for ethane;(2E,4E)-5-(2-methyl-1-prop-2-enoxypropan-2-yl)hepta-2,4,6-trien-3-amine?
The canonical SMILES for ethane;(2E,4E)-5-(2-methyl-1-prop-2-enoxypropan-2-yl)hepta-2,4,6-trien-3-amine is C=CCOCC(C)(C)/C(C=C)=C/C(N)=C\C.CC.
What is the InChIKey of ethane;(2E,4E)-5-(2-methyl-1-prop-2-enoxypropan-2-yl)hepta-2,4,6-trien-3-amine?
The InChIKey is QMVFMXFMJKBKMP-LCWAWBMPSA-N. The full InChI is InChI=1S/C14H23NO.C2H6/c1-6-9-16-11-14(4,5)12(7-2)10-13(15)8-3;1-2/h6-8,10H,1-2,9,11,15H2,3-5H3;1-2H3/b12-10+,13-8+;.
What are the key properties of ethane;(2E,4E)-5-(2-methyl-1-prop-2-enoxypropan-2-yl)hepta-2,4,6-trien-3-amine?
ethane;(2E,4E)-5-(2-methyl-1-prop-2-enoxypropan-2-yl)hepta-2,4,6-trien-3-amine has a molecular weight of 251.41 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2E,4E)-5-(2-methyl-1-prop-2-enoxypropan-2-yl)hepta-2,4,6-trien-3-amine is sourced from PubChem (CID 143464209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).