3-ethylidene-5-hydroxyhexane-2,4-dione

C8H12O3 — CID 88902854

IUPAC3-ethylidene-5-hydroxyhexane-2,4-dione
SMILESCC=C(C(C)=O)C(=O)C(C)O
InChIInChI=1S/C8H12O3/c1-4-7(5(2)9)8(11)6(3)10/h4,6,10H,1-3H3
InChIKeyXJCGDYMEFGSFDC-UHFFFAOYSA-N
MW156.18 g/mol
LogP0.47
Rot. Bonds3

About 3-ethylidene-5-hydroxyhexane-2,4-dione

3-ethylidene-5-hydroxyhexane-2,4-dione (PubChem CID 88902854) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is 3-ethylidene-5-hydroxyhexane-2,4-dione.

Molecular Properties

Compound Name3-ethylidene-5-hydroxyhexane-2,4-dione
PubChem CID88902854
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name3-ethylidene-5-hydroxyhexane-2,4-dione
SMILESCC=C(C(C)=O)C(=O)C(C)O
InChIInChI=1S/C8H12O3/c1-4-7(5(2)9)8(11)6(3)10/h4,6,10H,1-3H3
InChIKeyXJCGDYMEFGSFDC-UHFFFAOYSA-N
XLogP0.47
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(4S,5S)-4,5-dihydroxyhexane-2,3-dione
CID 57392938
4-ethyl-5-hydroxyhexane-2,3-dione
CID 90904754
5-hydroxy-3-methyl-4-oxohex-2-enoic acid
CID 174812078
but-3-en-2-yl 2-acetylbut-2-enoate
CID 71427747
methyl (Z)-2-acetyl-4-methylpent-2-enoate
CID 23247156
3-(3-methylbutylidene)pentane-2,4-dione
CID 12838642
2-acetyl-4-methylpent-2-enoic acid
CID 71401454
(E)-2-acetyl-N,N-dimethylbut-2-enimidamide
CID 91362771
dilithium;hydride;2-hydroxypropanoic acid
CID 174731520
(3S)-3-hydroxybutan-2-one;3-methylbutan-2-one
CID 161241021
azane;bis(2-hydroxypropanoic acid);dihydrate
CID 175182487
(Z,3Z)-3-ethylidene-4-methyl-5-(methylamino)hex-4-en-2-one
CID 143036535

Frequently Asked Questions

What is the IUPAC name of 3-ethylidene-5-hydroxyhexane-2,4-dione?
The IUPAC name of 3-ethylidene-5-hydroxyhexane-2,4-dione (CID 88902854) is 3-ethylidene-5-hydroxyhexane-2,4-dione.
What is the SMILES notation for 3-ethylidene-5-hydroxyhexane-2,4-dione?
The canonical SMILES for 3-ethylidene-5-hydroxyhexane-2,4-dione is CC=C(C(C)=O)C(=O)C(C)O.
What is the InChIKey of 3-ethylidene-5-hydroxyhexane-2,4-dione?
The InChIKey is XJCGDYMEFGSFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-4-7(5(2)9)8(11)6(3)10/h4,6,10H,1-3H3.
What are the key properties of 3-ethylidene-5-hydroxyhexane-2,4-dione?
3-ethylidene-5-hydroxyhexane-2,4-dione has a molecular weight of 156.18 g/mol, XLogP of 0.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylidene-5-hydroxyhexane-2,4-dione is sourced from PubChem (CID 88902854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).