ethane;(4Z,6E)-3-(2-hydroxyethylamino)octa-4,6-dien-4-ol

C12H25NO2 — CID 142957686

IUPACethane;(4Z,6E)-3-(2-hydroxyethylamino)octa-4,6-dien-4-ol
SMILESC/C=C/C=C(\O)C(CC)NCCO.CC
InChIInChI=1S/C10H19NO2.C2H6/c1-3-5-6-10(13)9(4-2)11-7-8-12;1-2/h3,5-6,9,11-13H,4,7-8H2,1-2H3;1-2H3/b5-3+,10-6-;
InChIKeySIVFYRIVTJPTEC-JFXKHEIASA-N
MW215.34 g/mol
LogP2.39
Rot. Bonds6

About ethane;(4Z,6E)-3-(2-hydroxyethylamino)octa-4,6-dien-4-ol

ethane;(4Z,6E)-3-(2-hydroxyethylamino)octa-4,6-dien-4-ol (PubChem CID 142957686) has the molecular formula C12H25NO2 and a molecular weight of 215.34 g/mol. Its IUPAC name is ethane;(4Z,6E)-3-(2-hydroxyethylamino)octa-4,6-dien-4-ol.

Molecular Properties

Compound Nameethane;(4Z,6E)-3-(2-hydroxyethylamino)octa-4,6-dien-4-ol
PubChem CID142957686
Molecular FormulaC12H25NO2
Molecular Weight215.34 g/mol
Exact Mass215.19
IUPAC Nameethane;(4Z,6E)-3-(2-hydroxyethylamino)octa-4,6-dien-4-ol
SMILESC/C=C/C=C(\O)C(CC)NCCO.CC
InChIInChI=1S/C10H19NO2.C2H6/c1-3-5-6-10(13)9(4-2)11-7-8-12;1-2/h3,5-6,9,11-13H,4,7-8H2,1-2H3;1-2H3/b5-3+,10-6-;
InChIKeySIVFYRIVTJPTEC-JFXKHEIASA-N
XLogP2.39
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.34
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(Ethylamino)-2-fluorocyclohexa-1,3-dien-1-ol
CID 176155774
(E,2S,3S)-3-(propan-2-ylamino)hex-4-ene-1,2-diol
CID 59083590
2-[(3-Methylcyclohexa-2,4-dien-1-yl)amino]ethanol
CID 88992217
(2S,4E,6E)-2-aminonona-4,6-diene-1,7-diol
CID 89064352
(E,2R,3S)-2-(propan-2-ylamino)hex-4-ene-1,3-diol
CID 89102558
(E,2S,3R)-2-(ethylamino)hex-4-ene-1,3-diol
CID 89125227
(E,2S,3S)-2-(ethylamino)hex-4-ene-1,3-diol
CID 89125237
2-(Cyclohexa-2,4-dien-1-ylamino)ethanol
CID 89328272
(E)-2-(2-hydroxyethylamino)non-3-en-1-ol
CID 117814544
(E)-2-(2-hydroxyethylamino)oct-3-en-1-ol
CID 117814808
2-Cyclohexa-1,5-dien-1-yl-2-(methylamino)ethanol
CID 123265532
(4E,6Z)-4-methyl-2-(propan-2-ylamino)octa-4,6-dien-1-ol
CID 126517363

Frequently Asked Questions

What is the IUPAC name of ethane;(4Z,6E)-3-(2-hydroxyethylamino)octa-4,6-dien-4-ol?
The IUPAC name of ethane;(4Z,6E)-3-(2-hydroxyethylamino)octa-4,6-dien-4-ol (CID 142957686) is ethane;(4Z,6E)-3-(2-hydroxyethylamino)octa-4,6-dien-4-ol.
What is the SMILES notation for ethane;(4Z,6E)-3-(2-hydroxyethylamino)octa-4,6-dien-4-ol?
The canonical SMILES for ethane;(4Z,6E)-3-(2-hydroxyethylamino)octa-4,6-dien-4-ol is C/C=C/C=C(\O)C(CC)NCCO.CC.
What is the InChIKey of ethane;(4Z,6E)-3-(2-hydroxyethylamino)octa-4,6-dien-4-ol?
The InChIKey is SIVFYRIVTJPTEC-JFXKHEIASA-N. The full InChI is InChI=1S/C10H19NO2.C2H6/c1-3-5-6-10(13)9(4-2)11-7-8-12;1-2/h3,5-6,9,11-13H,4,7-8H2,1-2H3;1-2H3/b5-3+,10-6-;.
What are the key properties of ethane;(4Z,6E)-3-(2-hydroxyethylamino)octa-4,6-dien-4-ol?
ethane;(4Z,6E)-3-(2-hydroxyethylamino)octa-4,6-dien-4-ol has a molecular weight of 215.34 g/mol, XLogP of 2.39, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(4Z,6E)-3-(2-hydroxyethylamino)octa-4,6-dien-4-ol is sourced from PubChem (CID 142957686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).