ethane;(4E)-3-oxo-4-[(Z)-prop-1-enyl]hepta-4,6-dienenitrile

C12H17NO — CID 168948785

IUPACethane;(4E)-3-oxo-4-[(Z)-prop-1-enyl]hepta-4,6-dienenitrile
SMILESC=C/C=C(\C=C/C)C(=O)CC#N.CC
InChIInChI=1S/C10H11NO.C2H6/c1-3-5-9(6-4-2)10(12)7-8-11;1-2/h3-6H,1,7H2,2H3;1-2H3/b6-4-,9-5+;
InChIKeyUXQPUHYZDIPLPD-AFPQSWDMSA-N
MW191.27 g/mol
LogP3.18
Rot. Bonds4

About ethane;(4E)-3-oxo-4-[(Z)-prop-1-enyl]hepta-4,6-dienenitrile

ethane;(4E)-3-oxo-4-[(Z)-prop-1-enyl]hepta-4,6-dienenitrile (PubChem CID 168948785) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is ethane;(4E)-3-oxo-4-[(Z)-prop-1-enyl]hepta-4,6-dienenitrile.

Molecular Properties

Compound Nameethane;(4E)-3-oxo-4-[(Z)-prop-1-enyl]hepta-4,6-dienenitrile
PubChem CID168948785
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Nameethane;(4E)-3-oxo-4-[(Z)-prop-1-enyl]hepta-4,6-dienenitrile
SMILESC=C/C=C(\C=C/C)C(=O)CC#N.CC
InChIInChI=1S/C10H11NO.C2H6/c1-3-5-9(6-4-2)10(12)7-8-11;1-2/h3-6H,1,7H2,2H3;1-2H3/b6-4-,9-5+;
InChIKeyUXQPUHYZDIPLPD-AFPQSWDMSA-N
XLogP3.18
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;(3Z)-3-[(Z)-prop-1-enyl]hexa-3,5-dienenitrile
CID 142107986
ethane;(3E,6E)-4-ethenyl-6-[(Z)-prop-1-enyl]nona-1,3,6,8-tetraen-5-one
CID 142285678
ethane;ethyl (4E)-3-oxo-4-[(Z)-prop-1-enyl]hepta-4,6-dienoate
CID 143439459
ethane;(3E,6E)-6-ethenyl-9-methyl-4-[(Z)-prop-1-enyl]deca-1,3,6,8-tetraen-5-one
CID 144664030
ethane;(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienehydrazide
CID 143851447
methyl 2-prop-1-enylpenta-2,4-dienoate
CID 123933985
(2E)-N-ethyl-N-methyl-2-[(Z)-prop-1-enyl]penta-2,4-dienamide
CID 129043675
ethane;(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienenitrile
CID 143537599
4-ethenyl-5-ethylideneocta-1,3,6-triene
CID 123583886
(3Z,5E)-4-prop-1-en-2-ylhepta-1,3,5-triene
CID 142147647
(5E)-4-methylimino-5-[(Z)-prop-1-enyl]octa-5,7-dien-2-one
CID 143449750
(3E,6E,8Z)-4-methyl-6-[(Z)-prop-1-enyl]deca-1,3,6,8-tetraen-5-one
CID 130346277

Frequently Asked Questions

What is the IUPAC name of ethane;(4E)-3-oxo-4-[(Z)-prop-1-enyl]hepta-4,6-dienenitrile?
The IUPAC name of ethane;(4E)-3-oxo-4-[(Z)-prop-1-enyl]hepta-4,6-dienenitrile (CID 168948785) is ethane;(4E)-3-oxo-4-[(Z)-prop-1-enyl]hepta-4,6-dienenitrile.
What is the SMILES notation for ethane;(4E)-3-oxo-4-[(Z)-prop-1-enyl]hepta-4,6-dienenitrile?
The canonical SMILES for ethane;(4E)-3-oxo-4-[(Z)-prop-1-enyl]hepta-4,6-dienenitrile is C=C/C=C(\C=C/C)C(=O)CC#N.CC.
What is the InChIKey of ethane;(4E)-3-oxo-4-[(Z)-prop-1-enyl]hepta-4,6-dienenitrile?
The InChIKey is UXQPUHYZDIPLPD-AFPQSWDMSA-N. The full InChI is InChI=1S/C10H11NO.C2H6/c1-3-5-9(6-4-2)10(12)7-8-11;1-2/h3-6H,1,7H2,2H3;1-2H3/b6-4-,9-5+;.
What are the key properties of ethane;(4E)-3-oxo-4-[(Z)-prop-1-enyl]hepta-4,6-dienenitrile?
ethane;(4E)-3-oxo-4-[(Z)-prop-1-enyl]hepta-4,6-dienenitrile has a molecular weight of 191.27 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(4E)-3-oxo-4-[(Z)-prop-1-enyl]hepta-4,6-dienenitrile is sourced from PubChem (CID 168948785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).