5-methyl-2-[(3E,5Z)-octa-1,3,5-trien-4-yl]-1,3-dioxane

C13H20O2 — CID 163570445

IUPAC5-methyl-2-[(3E,5Z)-octa-1,3,5-trien-4-yl]-1,3-dioxane
SMILESC=C/C=C(\C=C/CC)C1OCC(C)CO1
InChIInChI=1S/C13H20O2/c1-4-6-8-12(7-5-2)13-14-9-11(3)10-15-13/h5-8,11,13H,2,4,9-10H2,1,3H3/b8-6-,12-7+
InChIKeyFYWRGLKYJUOGKO-LQNKLOEDSA-N
MW208.30 g/mol
LogP3.07
Rot. Bonds4

About 5-methyl-2-[(3E,5Z)-octa-1,3,5-trien-4-yl]-1,3-dioxane

5-methyl-2-[(3E,5Z)-octa-1,3,5-trien-4-yl]-1,3-dioxane (PubChem CID 163570445) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 5-methyl-2-[(3E,5Z)-octa-1,3,5-trien-4-yl]-1,3-dioxane.

Molecular Properties

Compound Name5-methyl-2-[(3E,5Z)-octa-1,3,5-trien-4-yl]-1,3-dioxane
PubChem CID163570445
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name5-methyl-2-[(3E,5Z)-octa-1,3,5-trien-4-yl]-1,3-dioxane
SMILESC=C/C=C(\C=C/CC)C1OCC(C)CO1
InChIInChI=1S/C13H20O2/c1-4-6-8-12(7-5-2)13-14-9-11(3)10-15-13/h5-8,11,13H,2,4,9-10H2,1,3H3/b8-6-,12-7+
InChIKeyFYWRGLKYJUOGKO-LQNKLOEDSA-N
XLogP3.07
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 5-methyl-2-[(3E,5Z)-octa-1,3,5-trien-4-yl]-1,3-dioxane with MolForge

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Related Compounds

(3Z)-4-methylocta-1,3,5-triene
CID 142968936
(3E,5E)-4-ethenylocta-1,3,5-triene
CID 142003848
ethane;(3Z,5Z)-4-[(E)-prop-1-enyl]octa-1,3,5-triene
CID 143078245
(3Z,6Z)-4-ethenyl-5-methylidenenona-1,3,6-triene
CID 142571328
(3E,5Z)-octa-1,3,5-triene-4-sulfonic acid
CID 89312576
(Z,5Z)-6-methyl-5-prop-2-enylidenedec-3-ene
CID 144893155
(3Z,5Z,6Z)-4-[(Z)-prop-1-enyl]-5-propylidenenona-1,3,6-triene
CID 142312550
(3Z,6Z,7Z)-6-ethylidene-4-[(Z)-prop-1-enyl]deca-1,3,7-triene
CID 144556498
(Z,3E)-N,2-dimethyl-3-prop-2-enylidenehept-4-enamide
CID 170070628
oxiran-2-ylmethyl (E)-pent-2-enoate
CID 19807411
(E,2E,3Z)-3-ethylidene-N-methyl-2-prop-2-enylidenehept-4-en-1-imine
CID 142143345
methane;(2Z,4E,7E,8Z)-6-methyl-5-[(Z)-prop-1-enyl]-7-prop-2-enylideneundeca-2,4,8-triene
CID 143782446

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[(3E,5Z)-octa-1,3,5-trien-4-yl]-1,3-dioxane?
The IUPAC name of 5-methyl-2-[(3E,5Z)-octa-1,3,5-trien-4-yl]-1,3-dioxane (CID 163570445) is 5-methyl-2-[(3E,5Z)-octa-1,3,5-trien-4-yl]-1,3-dioxane.
What is the SMILES notation for 5-methyl-2-[(3E,5Z)-octa-1,3,5-trien-4-yl]-1,3-dioxane?
The canonical SMILES for 5-methyl-2-[(3E,5Z)-octa-1,3,5-trien-4-yl]-1,3-dioxane is C=C/C=C(\C=C/CC)C1OCC(C)CO1.
What is the InChIKey of 5-methyl-2-[(3E,5Z)-octa-1,3,5-trien-4-yl]-1,3-dioxane?
The InChIKey is FYWRGLKYJUOGKO-LQNKLOEDSA-N. The full InChI is InChI=1S/C13H20O2/c1-4-6-8-12(7-5-2)13-14-9-11(3)10-15-13/h5-8,11,13H,2,4,9-10H2,1,3H3/b8-6-,12-7+.
What are the key properties of 5-methyl-2-[(3E,5Z)-octa-1,3,5-trien-4-yl]-1,3-dioxane?
5-methyl-2-[(3E,5Z)-octa-1,3,5-trien-4-yl]-1,3-dioxane has a molecular weight of 208.30 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[(3E,5Z)-octa-1,3,5-trien-4-yl]-1,3-dioxane is sourced from PubChem (CID 163570445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).