(E)-1,2-dimethoxyhex-4-en-3-one

C8H14O3 — CID 141103507

IUPAC(E)-1,2-dimethoxyhex-4-en-3-one
SMILESC/C=C/C(=O)C(COC)OC
InChIInChI=1S/C8H14O3/c1-4-5-7(9)8(11-3)6-10-2/h4-5,8H,6H2,1-3H3/b5-4+
InChIKeyNINBTNNKSRNDIW-SNAWJCMRSA-N
MW158.20 g/mol
LogP0.79
Rot. Bonds5

About (E)-1,2-dimethoxyhex-4-en-3-one

(E)-1,2-dimethoxyhex-4-en-3-one (PubChem CID 141103507) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is (E)-1,2-dimethoxyhex-4-en-3-one.

Molecular Properties

Compound Name(E)-1,2-dimethoxyhex-4-en-3-one
PubChem CID141103507
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name(E)-1,2-dimethoxyhex-4-en-3-one
SMILESC/C=C/C(=O)C(COC)OC
InChIInChI=1S/C8H14O3/c1-4-5-7(9)8(11-3)6-10-2/h4-5,8H,6H2,1-3H3/b5-4+
InChIKeyNINBTNNKSRNDIW-SNAWJCMRSA-N
XLogP0.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1,2-dimethoxyhex-4-en-3-one?
The IUPAC name of (E)-1,2-dimethoxyhex-4-en-3-one (CID 141103507) is (E)-1,2-dimethoxyhex-4-en-3-one.
What is the SMILES notation for (E)-1,2-dimethoxyhex-4-en-3-one?
The canonical SMILES for (E)-1,2-dimethoxyhex-4-en-3-one is C/C=C/C(=O)C(COC)OC.
What is the InChIKey of (E)-1,2-dimethoxyhex-4-en-3-one?
The InChIKey is NINBTNNKSRNDIW-SNAWJCMRSA-N. The full InChI is InChI=1S/C8H14O3/c1-4-5-7(9)8(11-3)6-10-2/h4-5,8H,6H2,1-3H3/b5-4+.
What are the key properties of (E)-1,2-dimethoxyhex-4-en-3-one?
(E)-1,2-dimethoxyhex-4-en-3-one has a molecular weight of 158.20 g/mol, XLogP of 0.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,2-dimethoxyhex-4-en-3-one is sourced from PubChem (CID 141103507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).