(3Z,5E)-6-methyl-8-(methylamino)octa-3,5-dien-1-yne-3,4-diol

C10H15NO2 — CID 131990761

IUPAC(3Z,5E)-6-methyl-8-(methylamino)octa-3,5-dien-1-yne-3,4-diol
SMILESC#C/C(O)=C(O)\C=C(/C)CCNC
InChIInChI=1S/C10H15NO2/c1-4-9(12)10(13)7-8(2)5-6-11-3/h1,7,11-13H,5-6H2,2-3H3/b8-7+,10-9-
InChIKeyZOLMWGKXQOIMCI-GOJKSUSPSA-N
MW181.23 g/mol
LogP1.50
Rot. Bonds4

About (3Z,5E)-6-methyl-8-(methylamino)octa-3,5-dien-1-yne-3,4-diol

(3Z,5E)-6-methyl-8-(methylamino)octa-3,5-dien-1-yne-3,4-diol (PubChem CID 131990761) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is (3Z,5E)-6-methyl-8-(methylamino)octa-3,5-dien-1-yne-3,4-diol.

Molecular Properties

Compound Name(3Z,5E)-6-methyl-8-(methylamino)octa-3,5-dien-1-yne-3,4-diol
PubChem CID131990761
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Name(3Z,5E)-6-methyl-8-(methylamino)octa-3,5-dien-1-yne-3,4-diol
SMILESC#C/C(O)=C(O)\C=C(/C)CCNC
InChIInChI=1S/C10H15NO2/c1-4-9(12)10(13)7-8(2)5-6-11-3/h1,7,11-13H,5-6H2,2-3H3/b8-7+,10-9-
InChIKeyZOLMWGKXQOIMCI-GOJKSUSPSA-N
XLogP1.50
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 51.50
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-6-methyl-8-(methylamino)octa-3,5-dien-1-yne-3,4-diol?
The IUPAC name of (3Z,5E)-6-methyl-8-(methylamino)octa-3,5-dien-1-yne-3,4-diol (CID 131990761) is (3Z,5E)-6-methyl-8-(methylamino)octa-3,5-dien-1-yne-3,4-diol.
What is the SMILES notation for (3Z,5E)-6-methyl-8-(methylamino)octa-3,5-dien-1-yne-3,4-diol?
The canonical SMILES for (3Z,5E)-6-methyl-8-(methylamino)octa-3,5-dien-1-yne-3,4-diol is C#C/C(O)=C(O)\C=C(/C)CCNC.
What is the InChIKey of (3Z,5E)-6-methyl-8-(methylamino)octa-3,5-dien-1-yne-3,4-diol?
The InChIKey is ZOLMWGKXQOIMCI-GOJKSUSPSA-N. The full InChI is InChI=1S/C10H15NO2/c1-4-9(12)10(13)7-8(2)5-6-11-3/h1,7,11-13H,5-6H2,2-3H3/b8-7+,10-9-.
What are the key properties of (3Z,5E)-6-methyl-8-(methylamino)octa-3,5-dien-1-yne-3,4-diol?
(3Z,5E)-6-methyl-8-(methylamino)octa-3,5-dien-1-yne-3,4-diol has a molecular weight of 181.23 g/mol, XLogP of 1.50, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-6-methyl-8-(methylamino)octa-3,5-dien-1-yne-3,4-diol is sourced from PubChem (CID 131990761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).