5,5,5-trimethoxypent-1-en-3-one

C8H14O4 — CID 150427628

IUPAC5,5,5-trimethoxypent-1-en-3-one
SMILESC=CC(=O)CC(OC)(OC)OC
InChIInChI=1S/C8H14O4/c1-5-7(9)6-8(10-2,11-3)12-4/h5H,1,6H2,2-4H3
InChIKeyHJCGLAPXQNMPOS-UHFFFAOYSA-N
MW174.20 g/mol
LogP0.72
Rot. Bonds6

About 5,5,5-trimethoxypent-1-en-3-one

5,5,5-trimethoxypent-1-en-3-one (PubChem CID 150427628) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is 5,5,5-trimethoxypent-1-en-3-one.

Molecular Properties

Compound Name5,5,5-trimethoxypent-1-en-3-one
PubChem CID150427628
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Name5,5,5-trimethoxypent-1-en-3-one
SMILESC=CC(=O)CC(OC)(OC)OC
InChIInChI=1S/C8H14O4/c1-5-7(9)6-8(10-2,11-3)12-4/h5H,1,6H2,2-4H3
InChIKeyHJCGLAPXQNMPOS-UHFFFAOYSA-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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[2-methoxypropan-2-yl(dimethyl)silyl]but-3-en-2-one
CID 20675074
5,5,5-trifluoropent-1-en-3-one
CID 12622108
5-amino-5-hydroxyhex-1-en-3-one
CID 87129964
8-(dimethylamino)-5,5-dimethoxyoct-1-en-3-one
CID 151304994
5,5-bis(2-aminoethoxy)nona-1,8-diene-3,7-dione
CID 88599703
5,5-dimethyl-6-(2,4,4-trimethylpentan-2-yloxy)hex-1-en-3-one
CID 154937715
5,5,6,6,7,7,7-heptafluorohept-1-en-3-one
CID 101061055
N-(4-methoxy-2,4-dimethylpentan-2-yl)prop-2-enamide
CID 166835322
(3,3-dimethoxy-3-silylpropyl) prop-2-enoate
CID 123621094
1,1-dimethoxypropyl hydrogen carbonate
CID 175172904
methane;2-oxobut-3-enyl prop-2-enoate
CID 161424995
methoxymethane;prop-2-enoic acid
CID 22665045

Frequently Asked Questions

What is the IUPAC name of 5,5,5-trimethoxypent-1-en-3-one?
The IUPAC name of 5,5,5-trimethoxypent-1-en-3-one (CID 150427628) is 5,5,5-trimethoxypent-1-en-3-one.
What is the SMILES notation for 5,5,5-trimethoxypent-1-en-3-one?
The canonical SMILES for 5,5,5-trimethoxypent-1-en-3-one is C=CC(=O)CC(OC)(OC)OC.
What is the InChIKey of 5,5,5-trimethoxypent-1-en-3-one?
The InChIKey is HJCGLAPXQNMPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4/c1-5-7(9)6-8(10-2,11-3)12-4/h5H,1,6H2,2-4H3.
What are the key properties of 5,5,5-trimethoxypent-1-en-3-one?
5,5,5-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 5,5,5-trimethoxypent-1-en-3-one is sourced from PubChem (CID 150427628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).