(2Z,4Z)-6-methyl-5-[2-(methylamino)ethyl]hepta-2,4,6-triene-2,3-diol

C11H19NO2 — CID 126729831

IUPAC(2Z,4Z)-6-methyl-5-[2-(methylamino)ethyl]hepta-2,4,6-triene-2,3-diol
SMILESC=C(C)/C(=C\C(O)=C(/C)O)CCNC
InChIInChI=1S/C11H19NO2/c1-8(2)10(5-6-12-4)7-11(14)9(3)13/h7,12-14H,1,5-6H2,2-4H3/b10-7-,11-9-
InChIKeyVWXDPAAATGFVDP-HDEMWOFXSA-N
MW197.28 g/mol
LogP2.45
Rot. Bonds5

About (2Z,4Z)-6-methyl-5-[2-(methylamino)ethyl]hepta-2,4,6-triene-2,3-diol

(2Z,4Z)-6-methyl-5-[2-(methylamino)ethyl]hepta-2,4,6-triene-2,3-diol (PubChem CID 126729831) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is (2Z,4Z)-6-methyl-5-[2-(methylamino)ethyl]hepta-2,4,6-triene-2,3-diol.

Molecular Properties

Compound Name(2Z,4Z)-6-methyl-5-[2-(methylamino)ethyl]hepta-2,4,6-triene-2,3-diol
PubChem CID126729831
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Name(2Z,4Z)-6-methyl-5-[2-(methylamino)ethyl]hepta-2,4,6-triene-2,3-diol
SMILESC=C(C)/C(=C\C(O)=C(/C)O)CCNC
InChIInChI=1S/C11H19NO2/c1-8(2)10(5-6-12-4)7-11(14)9(3)13/h7,12-14H,1,5-6H2,2-4H3/b10-7-,11-9-
InChIKeyVWXDPAAATGFVDP-HDEMWOFXSA-N
XLogP2.45
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 52.45
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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Frequently Asked Questions

What is the IUPAC name of (2Z,4Z)-6-methyl-5-[2-(methylamino)ethyl]hepta-2,4,6-triene-2,3-diol?
The IUPAC name of (2Z,4Z)-6-methyl-5-[2-(methylamino)ethyl]hepta-2,4,6-triene-2,3-diol (CID 126729831) is (2Z,4Z)-6-methyl-5-[2-(methylamino)ethyl]hepta-2,4,6-triene-2,3-diol.
What is the SMILES notation for (2Z,4Z)-6-methyl-5-[2-(methylamino)ethyl]hepta-2,4,6-triene-2,3-diol?
The canonical SMILES for (2Z,4Z)-6-methyl-5-[2-(methylamino)ethyl]hepta-2,4,6-triene-2,3-diol is C=C(C)/C(=C\C(O)=C(/C)O)CCNC.
What is the InChIKey of (2Z,4Z)-6-methyl-5-[2-(methylamino)ethyl]hepta-2,4,6-triene-2,3-diol?
The InChIKey is VWXDPAAATGFVDP-HDEMWOFXSA-N. The full InChI is InChI=1S/C11H19NO2/c1-8(2)10(5-6-12-4)7-11(14)9(3)13/h7,12-14H,1,5-6H2,2-4H3/b10-7-,11-9-.
What are the key properties of (2Z,4Z)-6-methyl-5-[2-(methylamino)ethyl]hepta-2,4,6-triene-2,3-diol?
(2Z,4Z)-6-methyl-5-[2-(methylamino)ethyl]hepta-2,4,6-triene-2,3-diol has a molecular weight of 197.28 g/mol, XLogP of 2.45, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-6-methyl-5-[2-(methylamino)ethyl]hepta-2,4,6-triene-2,3-diol is sourced from PubChem (CID 126729831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).