ethanamine;(2E,4Z)-hepta-2,4,6-trien-3-ol

C9H17NO — CID 144623593

IUPACethanamine;(2E,4Z)-hepta-2,4,6-trien-3-ol
SMILESC=C/C=C\C(O)=C/C.CCN
InChIInChI=1S/C7H10O.C2H7N/c1-3-5-6-7(8)4-2;1-2-3/h3-6,8H,1H2,2H3;2-3H2,1H3/b6-5-,7-4+;
InChIKeyDSKFHAMOBWQULR-BIFKCLKRSA-N
MW155.24 g/mol
LogP2.16
Rot. Bonds2

About ethanamine;(2E,4Z)-hepta-2,4,6-trien-3-ol

ethanamine;(2E,4Z)-hepta-2,4,6-trien-3-ol (PubChem CID 144623593) has the molecular formula C9H17NO and a molecular weight of 155.24 g/mol. Its IUPAC name is ethanamine;(2E,4Z)-hepta-2,4,6-trien-3-ol.

Molecular Properties

Compound Nameethanamine;(2E,4Z)-hepta-2,4,6-trien-3-ol
PubChem CID144623593
Molecular FormulaC9H17NO
Molecular Weight155.24 g/mol
Exact Mass155.13
IUPAC Nameethanamine;(2E,4Z)-hepta-2,4,6-trien-3-ol
SMILESC=C/C=C\C(O)=C/C.CCN
InChIInChI=1S/C7H10O.C2H7N/c1-3-5-6-7(8)4-2;1-2-3/h3-6,8H,1H2,2H3;2-3H2,1H3/b6-5-,7-4+;
InChIKeyDSKFHAMOBWQULR-BIFKCLKRSA-N
XLogP2.16
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.24
LogP ≤ 52.16
H-Bond Donors ≤ 52
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 ethanamine;(2E,4Z)-hepta-2,4,6-trien-3-ol?
The IUPAC name of ethanamine;(2E,4Z)-hepta-2,4,6-trien-3-ol (CID 144623593) is ethanamine;(2E,4Z)-hepta-2,4,6-trien-3-ol.
What is the SMILES notation for ethanamine;(2E,4Z)-hepta-2,4,6-trien-3-ol?
The canonical SMILES for ethanamine;(2E,4Z)-hepta-2,4,6-trien-3-ol is C=C/C=C\C(O)=C/C.CCN.
What is the InChIKey of ethanamine;(2E,4Z)-hepta-2,4,6-trien-3-ol?
The InChIKey is DSKFHAMOBWQULR-BIFKCLKRSA-N. The full InChI is InChI=1S/C7H10O.C2H7N/c1-3-5-6-7(8)4-2;1-2-3/h3-6,8H,1H2,2H3;2-3H2,1H3/b6-5-,7-4+;.
What are the key properties of ethanamine;(2E,4Z)-hepta-2,4,6-trien-3-ol?
ethanamine;(2E,4Z)-hepta-2,4,6-trien-3-ol has a molecular weight of 155.24 g/mol, XLogP of 2.16, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethanamine;(2E,4Z)-hepta-2,4,6-trien-3-ol is sourced from PubChem (CID 144623593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).