ethane;(3Z,5E)-3-ethoxy-4-methoxyocta-1,3,5-triene

C13H24O2 — CID 165130327

IUPACethane;(3Z,5E)-3-ethoxy-4-methoxyocta-1,3,5-triene
SMILESC=C/C(OCC)=C(\C=C\CC)OC.CC
InChIInChI=1S/C11H18O2.C2H6/c1-5-8-9-11(12-4)10(6-2)13-7-3;1-2/h6,8-9H,2,5,7H2,1,3-4H3;1-2H3/b9-8+,11-10-;
InChIKeyDZEDSSVGXCULHF-AZYXJCANSA-N
MW212.33 g/mol
LogP4.06
Rot. Bonds6

About ethane;(3Z,5E)-3-ethoxy-4-methoxyocta-1,3,5-triene

ethane;(3Z,5E)-3-ethoxy-4-methoxyocta-1,3,5-triene (PubChem CID 165130327) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is ethane;(3Z,5E)-3-ethoxy-4-methoxyocta-1,3,5-triene.

Molecular Properties

Compound Nameethane;(3Z,5E)-3-ethoxy-4-methoxyocta-1,3,5-triene
PubChem CID165130327
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Nameethane;(3Z,5E)-3-ethoxy-4-methoxyocta-1,3,5-triene
SMILESC=C/C(OCC)=C(\C=C\CC)OC.CC
InChIInChI=1S/C11H18O2.C2H6/c1-5-8-9-11(12-4)10(6-2)13-7-3;1-2/h6,8-9H,2,5,7H2,1,3-4H3;1-2H3/b9-8+,11-10-;
InChIKeyDZEDSSVGXCULHF-AZYXJCANSA-N
XLogP4.06
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethane;(3Z,5E)-3-ethoxy-4-methoxyocta-1,3,5-triene with MolForge

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

Launch Full Analysis

Related Compounds

[(3E,5Z)-4-ethoxyocta-1,3,5-trien-3-yl]boronic acid
CID 143426853
(3Z)-3-methoxy-4-propoxyhexa-1,3,5-triene
CID 143865057
ethyl (Z)-pent-2-enoate
CID 11332473
3-ethoxy-4-methoxy-5-methylhepta-1,3-diene
CID 141190796
(3Z,5E)-3,4,10-trimethoxydeca-1,3,5-triene
CID 138511621
ethane;(4Z)-N-methylhepta-1,4-dien-3-imine
CID 144693446
(3E)-4-ethoxy-2-fluoro-3-methylhexa-1,3,5-triene
CID 145340423
(3E,5Z)-3-methylocta-1,3,5-trien-4-amine
CID 88993026
ethane;(3Z)-2-methylhexa-1,3-diene
CID 142130371
(1Z,3E)-4-methoxy-3-methylhexa-1,3,5-trien-1-amine
CID 89205984
ethane;(3Z)-hexa-1,3-dien-2-amine;propane
CID 144512893
ethyl hepta-2,4-dienoate
CID 54483010

Frequently Asked Questions

What is the IUPAC name of ethane;(3Z,5E)-3-ethoxy-4-methoxyocta-1,3,5-triene?
The IUPAC name of ethane;(3Z,5E)-3-ethoxy-4-methoxyocta-1,3,5-triene (CID 165130327) is ethane;(3Z,5E)-3-ethoxy-4-methoxyocta-1,3,5-triene.
What is the SMILES notation for ethane;(3Z,5E)-3-ethoxy-4-methoxyocta-1,3,5-triene?
The canonical SMILES for ethane;(3Z,5E)-3-ethoxy-4-methoxyocta-1,3,5-triene is C=C/C(OCC)=C(\C=C\CC)OC.CC.
What is the InChIKey of ethane;(3Z,5E)-3-ethoxy-4-methoxyocta-1,3,5-triene?
The InChIKey is DZEDSSVGXCULHF-AZYXJCANSA-N. The full InChI is InChI=1S/C11H18O2.C2H6/c1-5-8-9-11(12-4)10(6-2)13-7-3;1-2/h6,8-9H,2,5,7H2,1,3-4H3;1-2H3/b9-8+,11-10-;.
What are the key properties of ethane;(3Z,5E)-3-ethoxy-4-methoxyocta-1,3,5-triene?
ethane;(3Z,5E)-3-ethoxy-4-methoxyocta-1,3,5-triene has a molecular weight of 212.33 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3Z,5E)-3-ethoxy-4-methoxyocta-1,3,5-triene is sourced from PubChem (CID 165130327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).