(E)-1,5,5-trimethoxypent-1-en-3-one

C8H14O4 — CID 23144803

IUPAC(E)-1,5,5-trimethoxypent-1-en-3-one
SMILESCO/C=C/C(=O)CC(OC)OC
InChIInChI=1S/C8H14O4/c1-10-5-4-7(9)6-8(11-2)12-3/h4-5,8H,6H2,1-3H3/b5-4+
InChIKeyBNGBBSHHXWWVDU-SNAWJCMRSA-N
MW174.20 g/mol
LogP0.72
Rot. Bonds6

About (E)-1,5,5-trimethoxypent-1-en-3-one

(E)-1,5,5-trimethoxypent-1-en-3-one (PubChem CID 23144803) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is (E)-1,5,5-trimethoxypent-1-en-3-one.

Molecular Properties

Compound Name(E)-1,5,5-trimethoxypent-1-en-3-one
PubChem CID23144803
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Name(E)-1,5,5-trimethoxypent-1-en-3-one
SMILESCO/C=C/C(=O)CC(OC)OC
InChIInChI=1S/C8H14O4/c1-10-5-4-7(9)6-8(11-2)12-3/h4-5,8H,6H2,1-3H3/b5-4+
InChIKeyBNGBBSHHXWWVDU-SNAWJCMRSA-N
XLogP0.72
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1,5,5-trimethoxypent-1-en-3-one?
The IUPAC name of (E)-1,5,5-trimethoxypent-1-en-3-one (CID 23144803) is (E)-1,5,5-trimethoxypent-1-en-3-one.
What is the SMILES notation for (E)-1,5,5-trimethoxypent-1-en-3-one?
The canonical SMILES for (E)-1,5,5-trimethoxypent-1-en-3-one is CO/C=C/C(=O)CC(OC)OC.
What is the InChIKey of (E)-1,5,5-trimethoxypent-1-en-3-one?
The InChIKey is BNGBBSHHXWWVDU-SNAWJCMRSA-N. The full InChI is InChI=1S/C8H14O4/c1-10-5-4-7(9)6-8(11-2)12-3/h4-5,8H,6H2,1-3H3/b5-4+.
What are the key properties of (E)-1,5,5-trimethoxypent-1-en-3-one?
(E)-1,5,5-trimethoxypent-1-en-3-one has a molecular weight of 174.20 g/mol, XLogP of 0.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,5,5-trimethoxypent-1-en-3-one is sourced from PubChem (CID 23144803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).