ethane;(2E)-2-(methyliminomethyl)penta-2,4-dien-1-ol

C9H17NO — CID 144983909

IUPACethane;(2E)-2-(methyliminomethyl)penta-2,4-dien-1-ol
SMILESC=C/C=C(\C=N\C)CO.CC
InChIInChI=1S/C7H11NO.C2H6/c1-3-4-7(6-9)5-8-2;1-2/h3-5,9H,1,6H2,2H3;1-2H3/b7-4+,8-5+;
InChIKeyTWHGWJCBZBSDLV-JJHSXXHRSA-N
MW155.24 g/mol
LogP1.82
Rot. Bonds3

About ethane;(2E)-2-(methyliminomethyl)penta-2,4-dien-1-ol

ethane;(2E)-2-(methyliminomethyl)penta-2,4-dien-1-ol (PubChem CID 144983909) has the molecular formula C9H17NO and a molecular weight of 155.24 g/mol. Its IUPAC name is ethane;(2E)-2-(methyliminomethyl)penta-2,4-dien-1-ol.

Molecular Properties

Compound Nameethane;(2E)-2-(methyliminomethyl)penta-2,4-dien-1-ol
PubChem CID144983909
Molecular FormulaC9H17NO
Molecular Weight155.24 g/mol
Exact Mass155.13
IUPAC Nameethane;(2E)-2-(methyliminomethyl)penta-2,4-dien-1-ol
SMILESC=C/C=C(\C=N\C)CO.CC
InChIInChI=1S/C7H11NO.C2H6/c1-3-4-7(6-9)5-8-2;1-2/h3-5,9H,1,6H2,2H3;1-2H3/b7-4+,8-5+;
InChIKeyTWHGWJCBZBSDLV-JJHSXXHRSA-N
XLogP1.82
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.24
LogP ≤ 51.82
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

(E)-2-(methyliminomethyl)but-2-en-1-ol
CID 89088085
(2E,3Z)-5-(2,3-dihydropyridin-5-yl)-2-ethylidenehexa-3,5-dien-1-ol;ethane
CID 141921339
(3E)-3-(methyliminomethyl)hexa-3,5-dien-2-ol
CID 143071584
2H-azepin-6-ylmethanol
CID 143713152
(E)-2-ethenyl-4-methyliminobut-2-en-1-ol
CID 144667010
(2E)-2-(methyliminomethyl)penta-2,4-dien-1-ol
CID 144880651
(E)-2-methyl-4-methyliminobut-2-en-1-ol
CID 155040562
Azocin-3-ylmethanol
CID 163520505
(4E,6E)-4-(methyliminomethyl)octa-1,4,6-trien-3-ol
CID 163719440
(2E,3Z)-5-(2,3-dihydropyridin-5-yl)-2-ethylidenehexa-3,5-dien-1-ol
CID 141921340

Frequently Asked Questions

What is the IUPAC name of ethane;(2E)-2-(methyliminomethyl)penta-2,4-dien-1-ol?
The IUPAC name of ethane;(2E)-2-(methyliminomethyl)penta-2,4-dien-1-ol (CID 144983909) is ethane;(2E)-2-(methyliminomethyl)penta-2,4-dien-1-ol.
What is the SMILES notation for ethane;(2E)-2-(methyliminomethyl)penta-2,4-dien-1-ol?
The canonical SMILES for ethane;(2E)-2-(methyliminomethyl)penta-2,4-dien-1-ol is C=C/C=C(\C=N\C)CO.CC.
What is the InChIKey of ethane;(2E)-2-(methyliminomethyl)penta-2,4-dien-1-ol?
The InChIKey is TWHGWJCBZBSDLV-JJHSXXHRSA-N. The full InChI is InChI=1S/C7H11NO.C2H6/c1-3-4-7(6-9)5-8-2;1-2/h3-5,9H,1,6H2,2H3;1-2H3/b7-4+,8-5+;.
What are the key properties of ethane;(2E)-2-(methyliminomethyl)penta-2,4-dien-1-ol?
ethane;(2E)-2-(methyliminomethyl)penta-2,4-dien-1-ol has a molecular weight of 155.24 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2E)-2-(methyliminomethyl)penta-2,4-dien-1-ol is sourced from PubChem (CID 144983909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).