ethanol;2-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxyacetic acid

C11H18O4 — CID 170598157

IUPACethanol;2-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxyacetic acid
SMILESC=C(C)/C=C\C(=C)OCC(=O)O.CCO
InChIInChI=1S/C9H12O3.C2H6O/c1-7(2)4-5-8(3)12-6-9(10)11;1-2-3/h4-5H,1,3,6H2,2H3,(H,10,11);3H,2H2,1H3/b5-4-;
InChIKeyHDMYVKFWIXOWHS-MKWAYWHRSA-N
MW214.26 g/mol
LogP1.73
Rot. Bonds5

About ethanol;2-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxyacetic acid

ethanol;2-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxyacetic acid (PubChem CID 170598157) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is ethanol;2-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxyacetic acid.

Molecular Properties

Compound Nameethanol;2-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxyacetic acid
PubChem CID170598157
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Nameethanol;2-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxyacetic acid
SMILESC=C(C)/C=C\C(=C)OCC(=O)O.CCO
InChIInChI=1S/C9H12O3.C2H6O/c1-7(2)4-5-8(3)12-6-9(10)11;1-2-3/h4-5H,1,3,6H2,2H3,(H,10,11);3H,2H2,1H3/b5-4-;
InChIKeyHDMYVKFWIXOWHS-MKWAYWHRSA-N
XLogP1.73
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethanol;2-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxyacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethanol;2-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxyacetic acid?
The IUPAC name of ethanol;2-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxyacetic acid (CID 170598157) is ethanol;2-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxyacetic acid.
What is the SMILES notation for ethanol;2-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxyacetic acid?
The canonical SMILES for ethanol;2-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxyacetic acid is C=C(C)/C=C\C(=C)OCC(=O)O.CCO.
What is the InChIKey of ethanol;2-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxyacetic acid?
The InChIKey is HDMYVKFWIXOWHS-MKWAYWHRSA-N. The full InChI is InChI=1S/C9H12O3.C2H6O/c1-7(2)4-5-8(3)12-6-9(10)11;1-2-3/h4-5H,1,3,6H2,2H3,(H,10,11);3H,2H2,1H3/b5-4-;.
What are the key properties of ethanol;2-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxyacetic acid?
ethanol;2-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxyacetic acid has a molecular weight of 214.26 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;2-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxyacetic acid is sourced from PubChem (CID 170598157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).