(3E)-4-ethoxy-2-methylhepta-1,3,6-triene

C10H16O — CID 10606945

IUPAC(3E)-4-ethoxy-2-methylhepta-1,3,6-triene
SMILESC=CC/C(=C\C(=C)C)OCC
InChIInChI=1S/C10H16O/c1-5-7-10(11-6-2)8-9(3)4/h5,8H,1,3,6-7H2,2,4H3/b10-8+
InChIKeyGLQDUJIXLRWGIO-CSKARUKUSA-N
MW152.24 g/mol
LogP3.06
Rot. Bonds5

About (3E)-4-ethoxy-2-methylhepta-1,3,6-triene

(3E)-4-ethoxy-2-methylhepta-1,3,6-triene (PubChem CID 10606945) has the molecular formula C10H16O and a molecular weight of 152.24 g/mol. Its IUPAC name is (3E)-4-ethoxy-2-methylhepta-1,3,6-triene.

Molecular Properties

Compound Name(3E)-4-ethoxy-2-methylhepta-1,3,6-triene
PubChem CID10606945
Molecular FormulaC10H16O
Molecular Weight152.24 g/mol
Exact Mass152.12
IUPAC Name(3E)-4-ethoxy-2-methylhepta-1,3,6-triene
SMILESC=CC/C(=C\C(=C)C)OCC
InChIInChI=1S/C10H16O/c1-5-7-10(11-6-2)8-9(3)4/h5,8H,1,3,6-7H2,2,4H3/b10-8+
InChIKeyGLQDUJIXLRWGIO-CSKARUKUSA-N
XLogP3.06
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.24
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,3,5-Cycloheptatriene, 7-(methoxymethylene)-
CID 639399
(1Z,3Z,5Z,7Z,9Z)-1-propoxydodeca-1,3,5,7,9-pentaene
CID 6440369
3-Ethenyl-6-methoxyhexa-1,3-diene
CID 134835479
1-Ethoxycyclopenta-1,3-diene
CID 12662799
3-Ethyl-6-(2-fluoro-2-methylbutoxy)hepta-1,3,5-triene
CID 90803999
8-(Fluoromethoxy)-2,4-dimethyldeca-2,5,7-triene
CID 90998043
(all-E)-1-Methoxy-1,3,5,7,9-dodecapentaene
CID 92033185
(7R)-5-fluoro-3,7-dimethyl-1-propan-2-yloxycyclohepta-1,3,5-triene
CID 130224965
(3Z,5E)-6-(2-fluoroethoxy)-3-propan-2-ylhepta-1,3,5-triene
CID 134376350
(1E,6Z)-2-(fluoromethyl)-5-[(4-methylcyclohepta-1,3,5-trien-1-yl)oxymethyl]cycloocta-1,3,6-triene
CID 138498694
(3Z,5Z)-6-butoxy-5-fluoro-3-methylhepta-1,3,5-triene
CID 142206939
1-Ethoxy-4-fluorocyclohepta-1,3,5-triene
CID 143106802

Frequently Asked Questions

What is the IUPAC name of (3E)-4-ethoxy-2-methylhepta-1,3,6-triene?
The IUPAC name of (3E)-4-ethoxy-2-methylhepta-1,3,6-triene (CID 10606945) is (3E)-4-ethoxy-2-methylhepta-1,3,6-triene.
What is the SMILES notation for (3E)-4-ethoxy-2-methylhepta-1,3,6-triene?
The canonical SMILES for (3E)-4-ethoxy-2-methylhepta-1,3,6-triene is C=CC/C(=C\C(=C)C)OCC.
What is the InChIKey of (3E)-4-ethoxy-2-methylhepta-1,3,6-triene?
The InChIKey is GLQDUJIXLRWGIO-CSKARUKUSA-N. The full InChI is InChI=1S/C10H16O/c1-5-7-10(11-6-2)8-9(3)4/h5,8H,1,3,6-7H2,2,4H3/b10-8+.
What are the key properties of (3E)-4-ethoxy-2-methylhepta-1,3,6-triene?
(3E)-4-ethoxy-2-methylhepta-1,3,6-triene has a molecular weight of 152.24 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-ethoxy-2-methylhepta-1,3,6-triene is sourced from PubChem (CID 10606945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).