3-ethoxypenta-1,3-diene

C7H12O — CID 54545929

IUPAC3-ethoxypenta-1,3-diene
SMILESC=CC(=CC)OCC
InChIInChI=1S/C7H12O/c1-4-7(5-2)8-6-3/h4-5H,1,6H2,2-3H3
InChIKeyZGNCPWAGDPPZSU-UHFFFAOYSA-N
MW112.17 g/mol
LogP2.11
Rot. Bonds3

About 3-ethoxypenta-1,3-diene

3-ethoxypenta-1,3-diene (PubChem CID 54545929) has the molecular formula C7H12O and a molecular weight of 112.17 g/mol. Its IUPAC name is 3-ethoxypenta-1,3-diene.

Molecular Properties

Compound Name3-ethoxypenta-1,3-diene
PubChem CID54545929
Molecular FormulaC7H12O
Molecular Weight112.17 g/mol
Exact Mass112.09
IUPAC Name3-ethoxypenta-1,3-diene
SMILESC=CC(=CC)OCC
InChIInChI=1S/C7H12O/c1-4-7(5-2)8-6-3/h4-5H,1,6H2,2-3H3
InChIKeyZGNCPWAGDPPZSU-UHFFFAOYSA-N
XLogP2.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.17
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxypenta-1,3-diene?
The IUPAC name of 3-ethoxypenta-1,3-diene (CID 54545929) is 3-ethoxypenta-1,3-diene.
What is the SMILES notation for 3-ethoxypenta-1,3-diene?
The canonical SMILES for 3-ethoxypenta-1,3-diene is C=CC(=CC)OCC.
What is the InChIKey of 3-ethoxypenta-1,3-diene?
The InChIKey is ZGNCPWAGDPPZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O/c1-4-7(5-2)8-6-3/h4-5H,1,6H2,2-3H3.
What are the key properties of 3-ethoxypenta-1,3-diene?
3-ethoxypenta-1,3-diene has a molecular weight of 112.17 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxypenta-1,3-diene is sourced from PubChem (CID 54545929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).