ethene;(Z)-3-imino-5-methylideneoct-6-en-2-one

C11H17NO — CID 145093202

IUPACethene;(Z)-3-imino-5-methylideneoct-6-en-2-one
SMILESC=C.[H]/N=C(/CC(=C)/C=C\C)C(C)=O
InChIInChI=1S/C9H13NO.C2H4/c1-4-5-7(2)6-9(10)8(3)11;1-2/h4-5,10H,2,6H2,1,3H3;1-2H2/b5-4-,10-9-;
InChIKeyDYXXOXDNFPKRST-XEFFEIPMSA-N
MW179.26 g/mol
LogP2.92
Rot. Bonds4

About ethene;(Z)-3-imino-5-methylideneoct-6-en-2-one

ethene;(Z)-3-imino-5-methylideneoct-6-en-2-one (PubChem CID 145093202) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is ethene;(Z)-3-imino-5-methylideneoct-6-en-2-one.

Molecular Properties

Compound Nameethene;(Z)-3-imino-5-methylideneoct-6-en-2-one
PubChem CID145093202
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Nameethene;(Z)-3-imino-5-methylideneoct-6-en-2-one
SMILESC=C.[H]/N=C(/CC(=C)/C=C\C)C(C)=O
InChIInChI=1S/C9H13NO.C2H4/c1-4-5-7(2)6-9(10)8(3)11;1-2/h4-5,10H,2,6H2,1,3H3;1-2H2/b5-4-,10-9-;
InChIKeyDYXXOXDNFPKRST-XEFFEIPMSA-N
XLogP2.92
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(6Z)-3,5-dimethylideneocta-1,6-diene
CID 142353486
(Z)-hept-5-ene-3,4-diimine
CID 123802177
ethene;(Z)-2-methylidenepent-3-ene-1-thiol
CID 164863550
6,6,6-trifluoro-3,5-diiminohexan-2-one
CID 123221131
(Z)-N-methyl-4-methylidenehept-5-enamide
CID 142368118
2-methylidene-N-(2-methylidenepent-3-enyl)pent-3-enamide
CID 123310249
4-ethylidenehept-5-en-3-imine
CID 123855505
N-[(Z)-2-methylidenepent-3-enyl]formamide
CID 143724109
(5Z)-N-methyl-4-methylidene-N-[(3Z)-penta-1,3-dien-2-yl]hepta-1,5-dien-2-amine
CID 118973859
(3Z,5Z)-4-methylhepta-3,5-dien-2-imine
CID 89477351
1-[(E)-2-oxopent-3-enylidene]guanidine
CID 123227345
(4Z,6Z)-4,5-dimethyl-3-methylideneocta-4,6-dien-2-imine
CID 144635572

Frequently Asked Questions

What is the IUPAC name of ethene;(Z)-3-imino-5-methylideneoct-6-en-2-one?
The IUPAC name of ethene;(Z)-3-imino-5-methylideneoct-6-en-2-one (CID 145093202) is ethene;(Z)-3-imino-5-methylideneoct-6-en-2-one.
What is the SMILES notation for ethene;(Z)-3-imino-5-methylideneoct-6-en-2-one?
The canonical SMILES for ethene;(Z)-3-imino-5-methylideneoct-6-en-2-one is C=C.[H]/N=C(/CC(=C)/C=C\C)C(C)=O.
What is the InChIKey of ethene;(Z)-3-imino-5-methylideneoct-6-en-2-one?
The InChIKey is DYXXOXDNFPKRST-XEFFEIPMSA-N. The full InChI is InChI=1S/C9H13NO.C2H4/c1-4-5-7(2)6-9(10)8(3)11;1-2/h4-5,10H,2,6H2,1,3H3;1-2H2/b5-4-,10-9-;.
What are the key properties of ethene;(Z)-3-imino-5-methylideneoct-6-en-2-one?
ethene;(Z)-3-imino-5-methylideneoct-6-en-2-one has a molecular weight of 179.26 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;(Z)-3-imino-5-methylideneoct-6-en-2-one is sourced from PubChem (CID 145093202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).