3-(3,4-dihydroxybutoxy)but-3-en-2-one

C8H14O4 — CID 141499432

IUPAC3-(3,4-dihydroxybutoxy)but-3-en-2-one
SMILESC=C(OCCC(O)CO)C(C)=O
InChIInChI=1S/C8H14O4/c1-6(10)7(2)12-4-3-8(11)5-9/h8-9,11H,2-5H2,1H3
InChIKeyQFZTZCCAHJKPBO-UHFFFAOYSA-N
MW174.20 g/mol
LogP-0.15
Rot. Bonds6

About 3-(3,4-dihydroxybutoxy)but-3-en-2-one

3-(3,4-dihydroxybutoxy)but-3-en-2-one (PubChem CID 141499432) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is 3-(3,4-dihydroxybutoxy)but-3-en-2-one.

Molecular Properties

Compound Name3-(3,4-dihydroxybutoxy)but-3-en-2-one
PubChem CID141499432
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Name3-(3,4-dihydroxybutoxy)but-3-en-2-one
SMILESC=C(OCCC(O)CO)C(C)=O
InChIInChI=1S/C8H14O4/c1-6(10)7(2)12-4-3-8(11)5-9/h8-9,11H,2-5H2,1H3
InChIKeyQFZTZCCAHJKPBO-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': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl N-(3,4-dihydroxybutyl)-N-[2-(3-oxobut-1-en-2-yloxy)ethyl]carbamate
CID 141257408
3-(2-hydroxyethoxy)but-3-en-2-one
CID 71774845
[(3R)-3,4-dihydroxybutyl] hydrogen carbonate
CID 89400278
bis[(3S)-3,4-dihydroxybutyl] (E)-but-2-enedioate
CID 175166469
3,4-dihydroxybutyl 2,2-bis(hydroxymethyl)butanoate
CID 123772719
[3-hydroxy-4-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
CID 19428981
[2-hydroxy-4-(2-methylprop-2-enoyloxy)butyl]-trimethylazanium bromide
CID 140876303
propane-1,2,3-triol;bis(prop-2-enoic acid);2-propoxyprop-2-enoic acid
CID 173025781
bis(2-oxopropanoic acid);bis(propane-1,2,3-triol)
CID 175927088
hexane-1,2-diol;2-methylprop-2-enoic acid
CID 126599636
2,3-dihydroxypropyl 2-methylprop-2-enoate;propane
CID 87556862
(3-hydroxy-4-isothiocyanatobutyl) 2-methylprop-2-enoate
CID 175088450

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydroxybutoxy)but-3-en-2-one?
The IUPAC name of 3-(3,4-dihydroxybutoxy)but-3-en-2-one (CID 141499432) is 3-(3,4-dihydroxybutoxy)but-3-en-2-one.
What is the SMILES notation for 3-(3,4-dihydroxybutoxy)but-3-en-2-one?
The canonical SMILES for 3-(3,4-dihydroxybutoxy)but-3-en-2-one is C=C(OCCC(O)CO)C(C)=O.
What is the InChIKey of 3-(3,4-dihydroxybutoxy)but-3-en-2-one?
The InChIKey is QFZTZCCAHJKPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4/c1-6(10)7(2)12-4-3-8(11)5-9/h8-9,11H,2-5H2,1H3.
What are the key properties of 3-(3,4-dihydroxybutoxy)but-3-en-2-one?
3-(3,4-dihydroxybutoxy)but-3-en-2-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 3-(3,4-dihydroxybutoxy)but-3-en-2-one is sourced from PubChem (CID 141499432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).