4-deuterio-5-hydroxyhept-4-en-3-one

C7H12O2 — CID 158475256

IUPAC4-deuterio-5-hydroxyhept-4-en-3-one
SMILES[2H]C(C(=O)CC)=C(O)CC
InChIInChI=1S/C7H12O2/c1-3-6(8)5-7(9)4-2/h5,8H,3-4H2,1-2H3/i5D
InChIKeyTVXLKVCZEAYIOO-UICOGKGYSA-N
MW129.18 g/mol
LogP1.82
Rot. Bonds3

About 4-deuterio-5-hydroxyhept-4-en-3-one

4-deuterio-5-hydroxyhept-4-en-3-one (PubChem CID 158475256) has the molecular formula C7H12O2 and a molecular weight of 129.18 g/mol. Its IUPAC name is 4-deuterio-5-hydroxyhept-4-en-3-one.

Molecular Properties

Compound Name4-deuterio-5-hydroxyhept-4-en-3-one
PubChem CID158475256
Molecular FormulaC7H12O2
Molecular Weight129.18 g/mol
Exact Mass129.09
IUPAC Name4-deuterio-5-hydroxyhept-4-en-3-one
SMILES[2H]C(C(=O)CC)=C(O)CC
InChIInChI=1S/C7H12O2/c1-3-6(8)5-7(9)4-2/h5,8H,3-4H2,1-2H3/i5D
InChIKeyTVXLKVCZEAYIOO-UICOGKGYSA-N
XLogP1.82
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.18
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-5-hydroxyhept-4-en-3-one
CID 6912872
(Z)-3-hydroxypent-2-enoic acid
CID 54693198
cobalt(3+);tris((Z)-5-oxohept-3-en-3-olate)
CID 5483737
acetic acid;azane;(E)-hex-3-en-3-ol
CID 173148729
[(E)-2-oxobutylideneamino]urea
CID 55288593
(E)-1-hydroxypent-1-en-3-one
CID 12637148
(E)-4-oxohex-2-enamide
CID 153226355
chromium;propanoic acid
CID 87085581
copper;propanoic acid
CID 5150615
indigane;propanoic acid
CID 173208103
propanoate;tin(4+)
CID 167712674
propanoate;hydrate
CID 19032208

Frequently Asked Questions

What is the IUPAC name of 4-deuterio-5-hydroxyhept-4-en-3-one?
The IUPAC name of 4-deuterio-5-hydroxyhept-4-en-3-one (CID 158475256) is 4-deuterio-5-hydroxyhept-4-en-3-one.
What is the SMILES notation for 4-deuterio-5-hydroxyhept-4-en-3-one?
The canonical SMILES for 4-deuterio-5-hydroxyhept-4-en-3-one is [2H]C(C(=O)CC)=C(O)CC.
What is the InChIKey of 4-deuterio-5-hydroxyhept-4-en-3-one?
The InChIKey is TVXLKVCZEAYIOO-UICOGKGYSA-N. The full InChI is InChI=1S/C7H12O2/c1-3-6(8)5-7(9)4-2/h5,8H,3-4H2,1-2H3/i5D.
What are the key properties of 4-deuterio-5-hydroxyhept-4-en-3-one?
4-deuterio-5-hydroxyhept-4-en-3-one has a molecular weight of 129.18 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-deuterio-5-hydroxyhept-4-en-3-one is sourced from PubChem (CID 158475256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).