(4E)-4-ethyl-3-(methoxymethyl)-2-methylocta-2,4-diene

C13H24O — CID 126591361

IUPAC(4E)-4-ethyl-3-(methoxymethyl)-2-methylocta-2,4-diene
SMILESCCC/C=C(\CC)C(COC)=C(C)C
InChIInChI=1S/C13H24O/c1-6-8-9-12(7-2)13(10-14-5)11(3)4/h9H,6-8,10H2,1-5H3/b12-9+
InChIKeyVITABJPNJYADPF-FMIVXFBMSA-N
MW196.33 g/mol
LogP4.11
Rot. Bonds6

About (4E)-4-ethyl-3-(methoxymethyl)-2-methylocta-2,4-diene

(4E)-4-ethyl-3-(methoxymethyl)-2-methylocta-2,4-diene (PubChem CID 126591361) has the molecular formula C13H24O and a molecular weight of 196.33 g/mol. Its IUPAC name is (4E)-4-ethyl-3-(methoxymethyl)-2-methylocta-2,4-diene.

Molecular Properties

Compound Name(4E)-4-ethyl-3-(methoxymethyl)-2-methylocta-2,4-diene
PubChem CID126591361
Molecular FormulaC13H24O
Molecular Weight196.33 g/mol
Exact Mass196.18
IUPAC Name(4E)-4-ethyl-3-(methoxymethyl)-2-methylocta-2,4-diene
SMILESCCC/C=C(\CC)C(COC)=C(C)C
InChIInChI=1S/C13H24O/c1-6-8-9-12(7-2)13(10-14-5)11(3)4/h9H,6-8,10H2,1-5H3/b12-9+
InChIKeyVITABJPNJYADPF-FMIVXFBMSA-N
XLogP4.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.33
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-ethyl-3-(methoxymethyl)-2-methylocta-2,4-diene?
The IUPAC name of (4E)-4-ethyl-3-(methoxymethyl)-2-methylocta-2,4-diene (CID 126591361) is (4E)-4-ethyl-3-(methoxymethyl)-2-methylocta-2,4-diene.
What is the SMILES notation for (4E)-4-ethyl-3-(methoxymethyl)-2-methylocta-2,4-diene?
The canonical SMILES for (4E)-4-ethyl-3-(methoxymethyl)-2-methylocta-2,4-diene is CCC/C=C(\CC)C(COC)=C(C)C.
What is the InChIKey of (4E)-4-ethyl-3-(methoxymethyl)-2-methylocta-2,4-diene?
The InChIKey is VITABJPNJYADPF-FMIVXFBMSA-N. The full InChI is InChI=1S/C13H24O/c1-6-8-9-12(7-2)13(10-14-5)11(3)4/h9H,6-8,10H2,1-5H3/b12-9+.
What are the key properties of (4E)-4-ethyl-3-(methoxymethyl)-2-methylocta-2,4-diene?
(4E)-4-ethyl-3-(methoxymethyl)-2-methylocta-2,4-diene has a molecular weight of 196.33 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-ethyl-3-(methoxymethyl)-2-methylocta-2,4-diene is sourced from PubChem (CID 126591361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).