(3E,6E)-8-ethoxy-2,6-dimethylocta-1,3,6-triene

C12H20O — CID 59055880

IUPAC(3E,6E)-8-ethoxy-2,6-dimethylocta-1,3,6-triene
SMILESC=C(C)/C=C/C/C(C)=C/COCC
InChIInChI=1S/C12H20O/c1-5-13-10-9-12(4)8-6-7-11(2)3/h6-7,9H,2,5,8,10H2,1,3-4H3/b7-6+,12-9+
InChIKeyDPJYEZRAQVHTAZ-ZICOIJLXSA-N
MW180.29 g/mol
LogP3.49
Rot. Bonds6

About (3E,6E)-8-ethoxy-2,6-dimethylocta-1,3,6-triene

(3E,6E)-8-ethoxy-2,6-dimethylocta-1,3,6-triene (PubChem CID 59055880) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is (3E,6E)-8-ethoxy-2,6-dimethylocta-1,3,6-triene.

Molecular Properties

Compound Name(3E,6E)-8-ethoxy-2,6-dimethylocta-1,3,6-triene
PubChem CID59055880
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name(3E,6E)-8-ethoxy-2,6-dimethylocta-1,3,6-triene
SMILESC=C(C)/C=C/C/C(C)=C/COCC
InChIInChI=1S/C12H20O/c1-5-13-10-9-12(4)8-6-7-11(2)3/h6-7,9H,2,5,8,10H2,1,3-4H3/b7-6+,12-9+
InChIKeyDPJYEZRAQVHTAZ-ZICOIJLXSA-N
XLogP3.49
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3E,6E)-8-methoxy-2,6-dimethylocta-1,3,6-triene
CID 20643241
ethyl 5-methylhexa-3,5-dienoate
CID 54020800
ethane;(3Z)-2-methylhexa-1,3-diene
CID 142130371
ethane;ethene;(3Z)-2-methyl-6-methylideneocta-1,3-diene
CID 178113371
(3E)-2-methylhepta-1,3-diene
CID 12928201
2-methylhepta-1,3-diene
CID 54310621
7-(3,7-dimethylocta-2,5,7-trienoxy)-8-methoxychromen-2-one
CID 163030995
(6E)-6-fluoro-2-methylocta-1,3,6-triene
CID 143501588
ethoxyethane;2-methylprop-1-ene
CID 19913928
(2E)-N-[(2Z,4E)-6-ethoxy-4-fluorohexa-2,4-dienyl]-3,4-dimethylpenta-2,4-dien-2-amine
CID 166944290
(3Z,5Z)-7-ethoxy-4-methylhepta-1,3,5-triene
CID 143959035
(3Z,7Z,12Z)-2,14-dimethyl-5,6,10,11-tetramethylidenepentadeca-1,3,7,12,14-pentaene
CID 144536810

Frequently Asked Questions

What is the IUPAC name of (3E,6E)-8-ethoxy-2,6-dimethylocta-1,3,6-triene?
The IUPAC name of (3E,6E)-8-ethoxy-2,6-dimethylocta-1,3,6-triene (CID 59055880) is (3E,6E)-8-ethoxy-2,6-dimethylocta-1,3,6-triene.
What is the SMILES notation for (3E,6E)-8-ethoxy-2,6-dimethylocta-1,3,6-triene?
The canonical SMILES for (3E,6E)-8-ethoxy-2,6-dimethylocta-1,3,6-triene is C=C(C)/C=C/C/C(C)=C/COCC.
What is the InChIKey of (3E,6E)-8-ethoxy-2,6-dimethylocta-1,3,6-triene?
The InChIKey is DPJYEZRAQVHTAZ-ZICOIJLXSA-N. The full InChI is InChI=1S/C12H20O/c1-5-13-10-9-12(4)8-6-7-11(2)3/h6-7,9H,2,5,8,10H2,1,3-4H3/b7-6+,12-9+.
What are the key properties of (3E,6E)-8-ethoxy-2,6-dimethylocta-1,3,6-triene?
(3E,6E)-8-ethoxy-2,6-dimethylocta-1,3,6-triene has a molecular weight of 180.29 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,6E)-8-ethoxy-2,6-dimethylocta-1,3,6-triene is sourced from PubChem (CID 59055880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).