(3Z,5Z)-8-(methylamino)octa-3,5-diene-3,4-diol

C9H17NO2 — CID 143279731

IUPAC(3Z,5Z)-8-(methylamino)octa-3,5-diene-3,4-diol
SMILESCC/C(O)=C(O)\C=C/CCNC
InChIInChI=1S/C9H17NO2/c1-3-8(11)9(12)6-4-5-7-10-2/h4,6,10-12H,3,5,7H2,1-2H3/b6-4-,9-8-
InChIKeyNKINNBGHPOYPPW-KDAARUEYSA-N
MW171.24 g/mol
LogP1.89
Rot. Bonds5

About (3Z,5Z)-8-(methylamino)octa-3,5-diene-3,4-diol

(3Z,5Z)-8-(methylamino)octa-3,5-diene-3,4-diol (PubChem CID 143279731) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is (3Z,5Z)-8-(methylamino)octa-3,5-diene-3,4-diol.

Molecular Properties

Compound Name(3Z,5Z)-8-(methylamino)octa-3,5-diene-3,4-diol
PubChem CID143279731
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name(3Z,5Z)-8-(methylamino)octa-3,5-diene-3,4-diol
SMILESCC/C(O)=C(O)\C=C/CCNC
InChIInChI=1S/C9H17NO2/c1-3-8(11)9(12)6-4-5-7-10-2/h4,6,10-12H,3,5,7H2,1-2H3/b6-4-,9-8-
InChIKeyNKINNBGHPOYPPW-KDAARUEYSA-N
XLogP1.89
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3Z,5Z)-8-(methylamino)octa-3,5-diene-3,4-diol?
The IUPAC name of (3Z,5Z)-8-(methylamino)octa-3,5-diene-3,4-diol (CID 143279731) is (3Z,5Z)-8-(methylamino)octa-3,5-diene-3,4-diol.
What is the SMILES notation for (3Z,5Z)-8-(methylamino)octa-3,5-diene-3,4-diol?
The canonical SMILES for (3Z,5Z)-8-(methylamino)octa-3,5-diene-3,4-diol is CC/C(O)=C(O)\C=C/CCNC.
What is the InChIKey of (3Z,5Z)-8-(methylamino)octa-3,5-diene-3,4-diol?
The InChIKey is NKINNBGHPOYPPW-KDAARUEYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-3-8(11)9(12)6-4-5-7-10-2/h4,6,10-12H,3,5,7H2,1-2H3/b6-4-,9-8-.
What are the key properties of (3Z,5Z)-8-(methylamino)octa-3,5-diene-3,4-diol?
(3Z,5Z)-8-(methylamino)octa-3,5-diene-3,4-diol has a molecular weight of 171.24 g/mol, XLogP of 1.89, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z)-8-(methylamino)octa-3,5-diene-3,4-diol is sourced from PubChem (CID 143279731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).