ethane;(2E,3Z)-4-ethyl-2-ethylidenehexa-3,5-dienal;methanamine

C13H25NO — CID 143342448

IUPACethane;(2E,3Z)-4-ethyl-2-ethylidenehexa-3,5-dienal;methanamine
SMILESC=C/C(=C\C(C=O)=C/C)CC.CC.CN
InChIInChI=1S/C10H14O.C2H6.CH5N/c1-4-9(5-2)7-10(6-3)8-11;2*1-2/h4,6-8H,1,5H2,2-3H3;1-2H3;2H2,1H3/b9-7+,10-6+;;
InChIKeyRPRDNERQYUBFTK-YGEHUGHFSA-N
MW211.35 g/mol
LogP3.26
Rot. Bonds4

About ethane;(2E,3Z)-4-ethyl-2-ethylidenehexa-3,5-dienal;methanamine

ethane;(2E,3Z)-4-ethyl-2-ethylidenehexa-3,5-dienal;methanamine (PubChem CID 143342448) has the molecular formula C13H25NO and a molecular weight of 211.35 g/mol. Its IUPAC name is ethane;(2E,3Z)-4-ethyl-2-ethylidenehexa-3,5-dienal;methanamine.

Molecular Properties

Compound Nameethane;(2E,3Z)-4-ethyl-2-ethylidenehexa-3,5-dienal;methanamine
PubChem CID143342448
Molecular FormulaC13H25NO
Molecular Weight211.35 g/mol
Exact Mass211.19
IUPAC Nameethane;(2E,3Z)-4-ethyl-2-ethylidenehexa-3,5-dienal;methanamine
SMILESC=C/C(=C\C(C=O)=C/C)CC.CC.CN
InChIInChI=1S/C10H14O.C2H6.CH5N/c1-4-9(5-2)7-10(6-3)8-11;2*1-2/h4,6-8H,1,5H2,2-3H3;1-2H3;2H2,1H3/b9-7+,10-6+;;
InChIKeyRPRDNERQYUBFTK-YGEHUGHFSA-N
XLogP3.26
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 53.26
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'}

Analyze ethane;(2E,3Z)-4-ethyl-2-ethylidenehexa-3,5-dienal;methanamine 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,3Z)-4-ethyl-2-ethylidenehexa-3,5-dienal;methanamine?
The IUPAC name of ethane;(2E,3Z)-4-ethyl-2-ethylidenehexa-3,5-dienal;methanamine (CID 143342448) is ethane;(2E,3Z)-4-ethyl-2-ethylidenehexa-3,5-dienal;methanamine.
What is the SMILES notation for ethane;(2E,3Z)-4-ethyl-2-ethylidenehexa-3,5-dienal;methanamine?
The canonical SMILES for ethane;(2E,3Z)-4-ethyl-2-ethylidenehexa-3,5-dienal;methanamine is C=C/C(=C\C(C=O)=C/C)CC.CC.CN.
What is the InChIKey of ethane;(2E,3Z)-4-ethyl-2-ethylidenehexa-3,5-dienal;methanamine?
The InChIKey is RPRDNERQYUBFTK-YGEHUGHFSA-N. The full InChI is InChI=1S/C10H14O.C2H6.CH5N/c1-4-9(5-2)7-10(6-3)8-11;2*1-2/h4,6-8H,1,5H2,2-3H3;1-2H3;2H2,1H3/b9-7+,10-6+;;.
What are the key properties of ethane;(2E,3Z)-4-ethyl-2-ethylidenehexa-3,5-dienal;methanamine?
ethane;(2E,3Z)-4-ethyl-2-ethylidenehexa-3,5-dienal;methanamine has a molecular weight of 211.35 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2E,3Z)-4-ethyl-2-ethylidenehexa-3,5-dienal;methanamine is sourced from PubChem (CID 143342448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).