(1E,6E)-1,7-dimethoxy-4,4-dimethylocta-1,6-diene

C12H22O2 — CID 10442729

IUPAC(1E,6E)-1,7-dimethoxy-4,4-dimethylocta-1,6-diene
SMILESCO/C=C/CC(C)(C)C/C=C(\C)OC
InChIInChI=1S/C12H22O2/c1-11(14-5)7-9-12(2,3)8-6-10-13-4/h6-7,10H,8-9H2,1-5H3/b10-6+,11-7+
InChIKeyPQJSQPAAVMMUOM-JMQWPVDRSA-N
MW198.31 g/mol
LogP3.50
Rot. Bonds6

About (1E,6E)-1,7-dimethoxy-4,4-dimethylocta-1,6-diene

(1E,6E)-1,7-dimethoxy-4,4-dimethylocta-1,6-diene (PubChem CID 10442729) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is (1E,6E)-1,7-dimethoxy-4,4-dimethylocta-1,6-diene.

Molecular Properties

Compound Name(1E,6E)-1,7-dimethoxy-4,4-dimethylocta-1,6-diene
PubChem CID10442729
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name(1E,6E)-1,7-dimethoxy-4,4-dimethylocta-1,6-diene
SMILESCO/C=C/CC(C)(C)C/C=C(\C)OC
InChIInChI=1S/C12H22O2/c1-11(14-5)7-9-12(2,3)8-6-10-13-4/h6-7,10H,8-9H2,1-5H3/b10-6+,11-7+
InChIKeyPQJSQPAAVMMUOM-JMQWPVDRSA-N
XLogP3.50
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1E,5Z)-1-ethoxy-3,3-dimethylcycloocta-1,5-diene
CID 135028315
(5E)-6-ethoxy-4,4-dimethyldeca-1,5,9-triene
CID 135043198
3-[(E)-2-methoxyethenyl]-3,4,4-trimethylcyclopentene
CID 44195648
(1Z,6E)-1,7-dimethoxy-4,4-dimethylocta-1,6-diene
CID 177393480
2,3-ditert-butyl-4H-pyran
CID 57531868
(E)-5-ethyl-2-methoxyhept-2-ene
CID 87922233
(E)-5-ethyl-5-(methoxymethyl)hept-2-ene
CID 89190135
(E)-4-ethyl-4-(methoxymethyl)hex-2-ene
CID 89190137
(E)-6-(methoxymethyl)-6-methyloct-3-ene
CID 91534802
(E)-6,6-dimethyl-1-propan-2-yloxyoct-3-ene
CID 117617416
6,6-Dimethyl-1-propan-2-yloxyoct-3-ene
CID 123190231
2,4-Dimethyl-4-propan-2-ylpyran
CID 123264118

Frequently Asked Questions

What is the IUPAC name of (1E,6E)-1,7-dimethoxy-4,4-dimethylocta-1,6-diene?
The IUPAC name of (1E,6E)-1,7-dimethoxy-4,4-dimethylocta-1,6-diene (CID 10442729) is (1E,6E)-1,7-dimethoxy-4,4-dimethylocta-1,6-diene.
What is the SMILES notation for (1E,6E)-1,7-dimethoxy-4,4-dimethylocta-1,6-diene?
The canonical SMILES for (1E,6E)-1,7-dimethoxy-4,4-dimethylocta-1,6-diene is CO/C=C/CC(C)(C)C/C=C(\C)OC.
What is the InChIKey of (1E,6E)-1,7-dimethoxy-4,4-dimethylocta-1,6-diene?
The InChIKey is PQJSQPAAVMMUOM-JMQWPVDRSA-N. The full InChI is InChI=1S/C12H22O2/c1-11(14-5)7-9-12(2,3)8-6-10-13-4/h6-7,10H,8-9H2,1-5H3/b10-6+,11-7+.
What are the key properties of (1E,6E)-1,7-dimethoxy-4,4-dimethylocta-1,6-diene?
(1E,6E)-1,7-dimethoxy-4,4-dimethylocta-1,6-diene has a molecular weight of 198.31 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,6E)-1,7-dimethoxy-4,4-dimethylocta-1,6-diene is sourced from PubChem (CID 10442729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).