ethane;(6Z)-6-ethylidene-N,4-dimethylcyclohexa-2,4-dien-1-imine;(E)-pent-2-enal

C19H33NO — CID 169186956

IUPACethane;(6Z)-6-ethylidene-N,4-dimethylcyclohexa-2,4-dien-1-imine;(E)-pent-2-enal
SMILESC/C=C1/C=C(C)C=C/C1=N\C.CC.CC.CC/C=C/C=O
InChIInChI=1S/C10H13N.C5H8O.2C2H6/c1-4-9-7-8(2)5-6-10(9)11-3;1-2-3-4-5-6;2*1-2/h4-7H,1-3H3;3-5H,2H2,1H3;2*1-2H3/b9-4-,11-10+;4-3+;;
InChIKeyOKNLEFPXWOUSJP-DFYCXARPSA-N
MW291.48 g/mol
LogP5.72
Rot. Bonds2

About ethane;(6Z)-6-ethylidene-N,4-dimethylcyclohexa-2,4-dien-1-imine;(E)-pent-2-enal

ethane;(6Z)-6-ethylidene-N,4-dimethylcyclohexa-2,4-dien-1-imine;(E)-pent-2-enal (PubChem CID 169186956) has the molecular formula C19H33NO and a molecular weight of 291.48 g/mol. Its IUPAC name is ethane;(6Z)-6-ethylidene-N,4-dimethylcyclohexa-2,4-dien-1-imine;(E)-pent-2-enal.

Molecular Properties

Compound Nameethane;(6Z)-6-ethylidene-N,4-dimethylcyclohexa-2,4-dien-1-imine;(E)-pent-2-enal
PubChem CID169186956
Molecular FormulaC19H33NO
Molecular Weight291.48 g/mol
Exact Mass291.26
IUPAC Nameethane;(6Z)-6-ethylidene-N,4-dimethylcyclohexa-2,4-dien-1-imine;(E)-pent-2-enal
SMILESC/C=C1/C=C(C)C=C/C1=N\C.CC.CC.CC/C=C/C=O
InChIInChI=1S/C10H13N.C5H8O.2C2H6/c1-4-9-7-8(2)5-6-10(9)11-3;1-2-3-4-5-6;2*1-2/h4-7H,1-3H3;3-5H,2H2,1H3;2*1-2H3/b9-4-,11-10+;4-3+;;
InChIKeyOKNLEFPXWOUSJP-DFYCXARPSA-N
XLogP5.72
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.48
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;(6Z)-6-ethylidene-N,4-dimethylcyclohexa-2,4-dien-1-imine;(E)-pent-2-enal?
The IUPAC name of ethane;(6Z)-6-ethylidene-N,4-dimethylcyclohexa-2,4-dien-1-imine;(E)-pent-2-enal (CID 169186956) is ethane;(6Z)-6-ethylidene-N,4-dimethylcyclohexa-2,4-dien-1-imine;(E)-pent-2-enal.
What is the SMILES notation for ethane;(6Z)-6-ethylidene-N,4-dimethylcyclohexa-2,4-dien-1-imine;(E)-pent-2-enal?
The canonical SMILES for ethane;(6Z)-6-ethylidene-N,4-dimethylcyclohexa-2,4-dien-1-imine;(E)-pent-2-enal is C/C=C1/C=C(C)C=C/C1=N\C.CC.CC.CC/C=C/C=O.
What is the InChIKey of ethane;(6Z)-6-ethylidene-N,4-dimethylcyclohexa-2,4-dien-1-imine;(E)-pent-2-enal?
The InChIKey is OKNLEFPXWOUSJP-DFYCXARPSA-N. The full InChI is InChI=1S/C10H13N.C5H8O.2C2H6/c1-4-9-7-8(2)5-6-10(9)11-3;1-2-3-4-5-6;2*1-2/h4-7H,1-3H3;3-5H,2H2,1H3;2*1-2H3/b9-4-,11-10+;4-3+;;.
What are the key properties of ethane;(6Z)-6-ethylidene-N,4-dimethylcyclohexa-2,4-dien-1-imine;(E)-pent-2-enal?
ethane;(6Z)-6-ethylidene-N,4-dimethylcyclohexa-2,4-dien-1-imine;(E)-pent-2-enal has a molecular weight of 291.48 g/mol, XLogP of 5.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(6Z)-6-ethylidene-N,4-dimethylcyclohexa-2,4-dien-1-imine;(E)-pent-2-enal is sourced from PubChem (CID 169186956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).