(3E)-2-ethoxy-3-methylpenta-1,3-diene

C8H14O — CID 134872188

IUPAC(3E)-2-ethoxy-3-methylpenta-1,3-diene
SMILESC=C(OCC)/C(C)=C/C
InChIInChI=1S/C8H14O/c1-5-7(3)8(4)9-6-2/h5H,4,6H2,1-3H3/b7-5+
InChIKeyLDBCMVFRLUBTAQ-FNORWQNLSA-N
MW126.20 g/mol
LogP2.50
Rot. Bonds3

About (3E)-2-ethoxy-3-methylpenta-1,3-diene

(3E)-2-ethoxy-3-methylpenta-1,3-diene (PubChem CID 134872188) has the molecular formula C8H14O and a molecular weight of 126.20 g/mol. Its IUPAC name is (3E)-2-ethoxy-3-methylpenta-1,3-diene.

Molecular Properties

Compound Name(3E)-2-ethoxy-3-methylpenta-1,3-diene
PubChem CID134872188
Molecular FormulaC8H14O
Molecular Weight126.20 g/mol
Exact Mass126.10
IUPAC Name(3E)-2-ethoxy-3-methylpenta-1,3-diene
SMILESC=C(OCC)/C(C)=C/C
InChIInChI=1S/C8H14O/c1-5-7(3)8(4)9-6-2/h5H,4,6H2,1-3H3/b7-5+
InChIKeyLDBCMVFRLUBTAQ-FNORWQNLSA-N
XLogP2.50
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.20
LogP ≤ 52.50
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 (3E)-2-ethoxy-3-methylpenta-1,3-diene?
The IUPAC name of (3E)-2-ethoxy-3-methylpenta-1,3-diene (CID 134872188) is (3E)-2-ethoxy-3-methylpenta-1,3-diene.
What is the SMILES notation for (3E)-2-ethoxy-3-methylpenta-1,3-diene?
The canonical SMILES for (3E)-2-ethoxy-3-methylpenta-1,3-diene is C=C(OCC)/C(C)=C/C.
What is the InChIKey of (3E)-2-ethoxy-3-methylpenta-1,3-diene?
The InChIKey is LDBCMVFRLUBTAQ-FNORWQNLSA-N. The full InChI is InChI=1S/C8H14O/c1-5-7(3)8(4)9-6-2/h5H,4,6H2,1-3H3/b7-5+.
What are the key properties of (3E)-2-ethoxy-3-methylpenta-1,3-diene?
(3E)-2-ethoxy-3-methylpenta-1,3-diene has a molecular weight of 126.20 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2-ethoxy-3-methylpenta-1,3-diene is sourced from PubChem (CID 134872188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).