ethane;(5Z,6Z)-5-ethylidene-1-iminonona-6,8-dien-2-one

C13H21NO — CID 162738010

IUPACethane;(5Z,6Z)-5-ethylidene-1-iminonona-6,8-dien-2-one
SMILESCC.[H]/N=C/C(=O)CCC(/C=C\C=C)=C/C
InChIInChI=1S/C11H15NO.C2H6/c1-3-5-6-10(4-2)7-8-11(13)9-12;1-2/h3-6,9,12H,1,7-8H2,2H3;1-2H3/b6-5-,10-4+,12-9+;
InChIKeyAECJMHMIJRJMJW-JXWWYSCYSA-N
MW207.32 g/mol
LogP3.70
Rot. Bonds6

About ethane;(5Z,6Z)-5-ethylidene-1-iminonona-6,8-dien-2-one

ethane;(5Z,6Z)-5-ethylidene-1-iminonona-6,8-dien-2-one (PubChem CID 162738010) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is ethane;(5Z,6Z)-5-ethylidene-1-iminonona-6,8-dien-2-one.

Molecular Properties

Compound Nameethane;(5Z,6Z)-5-ethylidene-1-iminonona-6,8-dien-2-one
PubChem CID162738010
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Nameethane;(5Z,6Z)-5-ethylidene-1-iminonona-6,8-dien-2-one
SMILESCC.[H]/N=C/C(=O)CCC(/C=C\C=C)=C/C
InChIInChI=1S/C11H15NO.C2H6/c1-3-5-6-10(4-2)7-8-11(13)9-12;1-2/h3-6,9,12H,1,7-8H2,2H3;1-2H3/b6-5-,10-4+,12-9+;
InChIKeyAECJMHMIJRJMJW-JXWWYSCYSA-N
XLogP3.70
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2-Methanimidoylprop-2-enyl)cyclopenta-1,3-dien-1-yl]ethanone
CID 91414705
(4Z,6Z)-4-methanimidoylocta-4,6-dien-2-one
CID 117810351
(4E,7Z)-3-methanimidoyl-5,8-dimethyl-6-methylidenetrideca-4,7,9-trien-2-one
CID 123159993
(4E,7Z,9Z)-3-methanimidoyl-5,8-dimethyl-6-methylidenedodeca-4,7,9,11-tetraen-2-one
CID 123306173
10-Imino-7-methyldeca-1,6-dien-5-one
CID 123321527
5-Ethenyl-1-iminohept-5-en-2-one
CID 123378574
10-Imino-6-methyldec-5-en-4-one
CID 123802589
3-Ethylidene-1-iminohept-4-en-2-one
CID 123839857
(4E,7Z)-3-methanimidoyl-5,8-dimethyl-6-methylidenetrideca-4,7,9,12-tetraen-2-one
CID 123856386
(4E,7Z,9Z)-3-methanimidoyl-5,8-dimethyl-6-methylidenetrideca-4,7,9,12-tetraen-2-one
CID 123870105
(4E,5Z)-4-ethylidene-1-iminoocta-5,7-dien-3-one
CID 123915265
(4E,7Z,9Z)-3-methanimidoyl-5,8-dimethyl-6-methylidenedodeca-4,7,9-trien-2-one
CID 123926714

Frequently Asked Questions

What is the IUPAC name of ethane;(5Z,6Z)-5-ethylidene-1-iminonona-6,8-dien-2-one?
The IUPAC name of ethane;(5Z,6Z)-5-ethylidene-1-iminonona-6,8-dien-2-one (CID 162738010) is ethane;(5Z,6Z)-5-ethylidene-1-iminonona-6,8-dien-2-one.
What is the SMILES notation for ethane;(5Z,6Z)-5-ethylidene-1-iminonona-6,8-dien-2-one?
The canonical SMILES for ethane;(5Z,6Z)-5-ethylidene-1-iminonona-6,8-dien-2-one is CC.[H]/N=C/C(=O)CCC(/C=C\C=C)=C/C.
What is the InChIKey of ethane;(5Z,6Z)-5-ethylidene-1-iminonona-6,8-dien-2-one?
The InChIKey is AECJMHMIJRJMJW-JXWWYSCYSA-N. The full InChI is InChI=1S/C11H15NO.C2H6/c1-3-5-6-10(4-2)7-8-11(13)9-12;1-2/h3-6,9,12H,1,7-8H2,2H3;1-2H3/b6-5-,10-4+,12-9+;.
What are the key properties of ethane;(5Z,6Z)-5-ethylidene-1-iminonona-6,8-dien-2-one?
ethane;(5Z,6Z)-5-ethylidene-1-iminonona-6,8-dien-2-one has a molecular weight of 207.32 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(5Z,6Z)-5-ethylidene-1-iminonona-6,8-dien-2-one is sourced from PubChem (CID 162738010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).