(2E)-2-[(Z)-3-aminoprop-1-enyl]penta-2,4-dienal;ethane

C10H17NO — CID 143059028

IUPAC(2E)-2-[(Z)-3-aminoprop-1-enyl]penta-2,4-dienal;ethane
SMILESC=C/C=C(C=O)\C=C/CN.CC
InChIInChI=1S/C8H11NO.C2H6/c1-2-4-8(7-10)5-3-6-9;1-2/h2-5,7H,1,6,9H2;1-2H3/b5-3-,8-4+;
InChIKeyNEVBNGOPSGGTPF-URFOKCIRSA-N
MW167.25 g/mol
LogP1.84
Rot. Bonds4

About (2E)-2-[(Z)-3-aminoprop-1-enyl]penta-2,4-dienal;ethane

(2E)-2-[(Z)-3-aminoprop-1-enyl]penta-2,4-dienal;ethane (PubChem CID 143059028) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is (2E)-2-[(Z)-3-aminoprop-1-enyl]penta-2,4-dienal;ethane.

Molecular Properties

Compound Name(2E)-2-[(Z)-3-aminoprop-1-enyl]penta-2,4-dienal;ethane
PubChem CID143059028
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name(2E)-2-[(Z)-3-aminoprop-1-enyl]penta-2,4-dienal;ethane
SMILESC=C/C=C(C=O)\C=C/CN.CC
InChIInChI=1S/C8H11NO.C2H6/c1-2-4-8(7-10)5-3-6-9;1-2/h2-5,7H,1,6,9H2;1-2H3/b5-3-,8-4+;
InChIKeyNEVBNGOPSGGTPF-URFOKCIRSA-N
XLogP1.84
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(Z)-3-aminoprop-1-enyl]penta-2,4-dienal;ethane?
The IUPAC name of (2E)-2-[(Z)-3-aminoprop-1-enyl]penta-2,4-dienal;ethane (CID 143059028) is (2E)-2-[(Z)-3-aminoprop-1-enyl]penta-2,4-dienal;ethane.
What is the SMILES notation for (2E)-2-[(Z)-3-aminoprop-1-enyl]penta-2,4-dienal;ethane?
The canonical SMILES for (2E)-2-[(Z)-3-aminoprop-1-enyl]penta-2,4-dienal;ethane is C=C/C=C(C=O)\C=C/CN.CC.
What is the InChIKey of (2E)-2-[(Z)-3-aminoprop-1-enyl]penta-2,4-dienal;ethane?
The InChIKey is NEVBNGOPSGGTPF-URFOKCIRSA-N. The full InChI is InChI=1S/C8H11NO.C2H6/c1-2-4-8(7-10)5-3-6-9;1-2/h2-5,7H,1,6,9H2;1-2H3/b5-3-,8-4+;.
What are the key properties of (2E)-2-[(Z)-3-aminoprop-1-enyl]penta-2,4-dienal;ethane?
(2E)-2-[(Z)-3-aminoprop-1-enyl]penta-2,4-dienal;ethane has a molecular weight of 167.25 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(Z)-3-aminoprop-1-enyl]penta-2,4-dienal;ethane is sourced from PubChem (CID 143059028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).