4-hydroxy-6-(1-hydroxyethoxy)hex-1-en-3-one

C8H14O4 — CID 174578423

IUPAC4-hydroxy-6-(1-hydroxyethoxy)hex-1-en-3-one
SMILESC=CC(=O)C(O)CCOC(C)O
InChIInChI=1S/C8H14O4/c1-3-7(10)8(11)4-5-12-6(2)9/h3,6,8-9,11H,1,4-5H2,2H3
InChIKeyQCGZFHOGSUXYCX-UHFFFAOYSA-N
MW174.20 g/mol
LogP-0.15
Rot. Bonds6

About 4-hydroxy-6-(1-hydroxyethoxy)hex-1-en-3-one

4-hydroxy-6-(1-hydroxyethoxy)hex-1-en-3-one (PubChem CID 174578423) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is 4-hydroxy-6-(1-hydroxyethoxy)hex-1-en-3-one.

Molecular Properties

Compound Name4-hydroxy-6-(1-hydroxyethoxy)hex-1-en-3-one
PubChem CID174578423
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Name4-hydroxy-6-(1-hydroxyethoxy)hex-1-en-3-one
SMILESC=CC(=O)C(O)CCOC(C)O
InChIInChI=1S/C8H14O4/c1-3-7(10)8(11)4-5-12-6(2)9/h3,6,8-9,11H,1,4-5H2,2H3
InChIKeyQCGZFHOGSUXYCX-UHFFFAOYSA-N
XLogP-0.15
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
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

4,7-dihydroxyoct-1-en-3-one
CID 174876046
6-[dichloro(methyl)silyl]-4-hydroxyhex-1-en-3-one
CID 87991478
4-amino-7-methoxyhept-1-en-3-one
CID 116593727
2-hydroxyethyl 4-methyl-5-oxohept-6-enoate
CID 174647647
4-(2-hydroxy-3-oxopent-4-enoxy)-3-methyl-4-oxobutanoic acid;zinc
CID 174812080
5-hydroxy-4-methylhex-1-en-3-one
CID 174399075
prop-2-enyl 2-hydroxy-4-methylpentanoate
CID 18724155
propane-1,2-diol;sulfanyl prop-2-enoate
CID 159132920
1-propan-2-yloxybut-3-en-2-one
CID 105110955
4-hydroxy-6-triphenoxysilylhex-1-en-3-one
CID 66628356
diethyl-(2-hydroxy-3-oxopent-4-enyl)-methylazanium
CID 88595815
1-hydroxy-1-triethoxysilylbut-3-en-2-one
CID 174737779

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-(1-hydroxyethoxy)hex-1-en-3-one?
The IUPAC name of 4-hydroxy-6-(1-hydroxyethoxy)hex-1-en-3-one (CID 174578423) is 4-hydroxy-6-(1-hydroxyethoxy)hex-1-en-3-one.
What is the SMILES notation for 4-hydroxy-6-(1-hydroxyethoxy)hex-1-en-3-one?
The canonical SMILES for 4-hydroxy-6-(1-hydroxyethoxy)hex-1-en-3-one is C=CC(=O)C(O)CCOC(C)O.
What is the InChIKey of 4-hydroxy-6-(1-hydroxyethoxy)hex-1-en-3-one?
The InChIKey is QCGZFHOGSUXYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4/c1-3-7(10)8(11)4-5-12-6(2)9/h3,6,8-9,11H,1,4-5H2,2H3.
What are the key properties of 4-hydroxy-6-(1-hydroxyethoxy)hex-1-en-3-one?
4-hydroxy-6-(1-hydroxyethoxy)hex-1-en-3-one has a molecular weight of 174.20 g/mol, XLogP of -0.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-(1-hydroxyethoxy)hex-1-en-3-one is sourced from PubChem (CID 174578423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).