acetylene;(2E,4E)-5-(methyliminomethyl)hepta-2,4-dien-3-ol

C11H17NO — CID 176975574

IUPACacetylene;(2E,4E)-5-(methyliminomethyl)hepta-2,4-dien-3-ol
SMILESC#C.C/C=C(O)\C=C(\C=N\C)CC
InChIInChI=1S/C9H15NO.C2H2/c1-4-8(7-10-3)6-9(11)5-2;1-2/h5-7,11H,4H2,1-3H3;1-2H/b8-6+,9-5+,10-7+;
InChIKeyWLKQVKUDTUWKJJ-UOMWJVDTSA-N
MW179.26 g/mol
LogP2.73
Rot. Bonds3

About acetylene;(2E,4E)-5-(methyliminomethyl)hepta-2,4-dien-3-ol

acetylene;(2E,4E)-5-(methyliminomethyl)hepta-2,4-dien-3-ol (PubChem CID 176975574) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is acetylene;(2E,4E)-5-(methyliminomethyl)hepta-2,4-dien-3-ol.

Molecular Properties

Compound Nameacetylene;(2E,4E)-5-(methyliminomethyl)hepta-2,4-dien-3-ol
PubChem CID176975574
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Nameacetylene;(2E,4E)-5-(methyliminomethyl)hepta-2,4-dien-3-ol
SMILESC#C.C/C=C(O)\C=C(\C=N\C)CC
InChIInChI=1S/C9H15NO.C2H2/c1-4-8(7-10-3)6-9(11)5-2;1-2/h5-7,11H,4H2,1-3H3;1-2H/b8-6+,9-5+,10-7+;
InChIKeyWLKQVKUDTUWKJJ-UOMWJVDTSA-N
XLogP2.73
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(1Z,3Z)-1-[(3R)-3,6-dimethylcyclohexa-1,5-dien-1-yl]-2-(methyliminomethyl)hexa-1,3-dien-3-ol
CID 89339538
(2Z,4Z,6E,8Z)-3,8-bis(methyliminomethyl)deca-2,4,6,8-tetraene-4,7-diol;ethane
CID 123572869
(3E,5Z)-5-[2-[[(2Z)-2-(1-hydroxyethenyl)penta-2,4-dienylidene]amino]ethyliminomethyl]hepta-1,3,5-trien-4-ol
CID 143182631
6-(Methyliminomethyl)cyclohepta-1,4,6-trien-1-ol
CID 144146923
4-methyl-3-[[(Z)-prop-1-enyl]iminomethyl]hexa-1,3-dien-2-ol
CID 145217000
ethane;(2E,4Z)-4-methanimidoylhepta-2,4,6-trien-3-ol
CID 145559198
3-Methylidene-5-(methyliminomethyl)cyclopenta-1,4-dien-1-ol
CID 101895776
(2Z,4Z,6E,8Z)-3,8-bis(methyliminomethyl)deca-2,4,6,8-tetraene-4,7-diol
CID 123572870
(3E)-5-(methyliminomethyl)hexa-1,3,5-triene-2,3-diol
CID 145278339
(3Z,5Z)-5-methanimidoyl-3-methylhepta-3,5-dien-1-yn-4-ol
CID 168200476
(2E,4E)-5-(methyliminomethyl)hepta-2,4-dien-3-ol
CID 176975575

Frequently Asked Questions

What is the IUPAC name of acetylene;(2E,4E)-5-(methyliminomethyl)hepta-2,4-dien-3-ol?
The IUPAC name of acetylene;(2E,4E)-5-(methyliminomethyl)hepta-2,4-dien-3-ol (CID 176975574) is acetylene;(2E,4E)-5-(methyliminomethyl)hepta-2,4-dien-3-ol.
What is the SMILES notation for acetylene;(2E,4E)-5-(methyliminomethyl)hepta-2,4-dien-3-ol?
The canonical SMILES for acetylene;(2E,4E)-5-(methyliminomethyl)hepta-2,4-dien-3-ol is C#C.C/C=C(O)\C=C(\C=N\C)CC.
What is the InChIKey of acetylene;(2E,4E)-5-(methyliminomethyl)hepta-2,4-dien-3-ol?
The InChIKey is WLKQVKUDTUWKJJ-UOMWJVDTSA-N. The full InChI is InChI=1S/C9H15NO.C2H2/c1-4-8(7-10-3)6-9(11)5-2;1-2/h5-7,11H,4H2,1-3H3;1-2H/b8-6+,9-5+,10-7+;.
What are the key properties of acetylene;(2E,4E)-5-(methyliminomethyl)hepta-2,4-dien-3-ol?
acetylene;(2E,4E)-5-(methyliminomethyl)hepta-2,4-dien-3-ol has a molecular weight of 179.26 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;(2E,4E)-5-(methyliminomethyl)hepta-2,4-dien-3-ol is sourced from PubChem (CID 176975574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).