3-(2-hydroxyethoxy)but-3-en-2-one

C6H10O3 — CID 71774845

IUPAC3-(2-hydroxyethoxy)but-3-en-2-one
SMILESC=C(OCCO)C(C)=O
InChIInChI=1S/C6H10O3/c1-5(8)6(2)9-4-3-7/h7H,2-4H2,1H3
InChIKeyKCFLCIOLCLJWNP-UHFFFAOYSA-N
MW130.14 g/mol
LogP0.10
Rot. Bonds4

About 3-(2-hydroxyethoxy)but-3-en-2-one

3-(2-hydroxyethoxy)but-3-en-2-one (PubChem CID 71774845) has the molecular formula C6H10O3 and a molecular weight of 130.14 g/mol. Its IUPAC name is 3-(2-hydroxyethoxy)but-3-en-2-one.

Molecular Properties

Compound Name3-(2-hydroxyethoxy)but-3-en-2-one
PubChem CID71774845
Molecular FormulaC6H10O3
Molecular Weight130.14 g/mol
Exact Mass130.06
IUPAC Name3-(2-hydroxyethoxy)but-3-en-2-one
SMILESC=C(OCCO)C(C)=O
InChIInChI=1S/C6H10O3/c1-5(8)6(2)9-4-3-7/h7H,2-4H2,1H3
InChIKeyKCFLCIOLCLJWNP-UHFFFAOYSA-N
XLogP0.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.14
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-hydroxypropyl 2-(2-hydroxyethoxy)prop-2-enoate
CID 174525354
3-(3,4-dihydroxybutoxy)but-3-en-2-one
CID 141499432
hexyl 2-(2-hydroxyethoxy)prop-2-enoate
CID 87769838
4-hydroxybutyl 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate
CID 87803089
3-prop-2-enoxybut-3-en-2-one
CID 71774350
2-hydroxyethyl 2-methylprop-2-enoate;phosphorous acid
CID 162067648
2-hydroxyethyl 2-methylprop-2-enoate;nonakis(methyl 2-methylprop-2-enoate)
CID 173405157
2-hydroxyethyl 2-methylprop-2-enoate;2-methylpropan-2-ol
CID 161086625
2-hydroxyethyl 2-[2-(2-hydroxyethoxy)ethoxy]prop-2-enoate
CID 174488486
2-hydroxyethyl 2-methylprop-2-enoate;octakis(prop-1-ene)
CID 173395322
2-hydroxyethyl 2-methylprop-2-enoate;octyl 2-methylprop-2-enoate
CID 22757411
2-hydroxyethyl 2-methylprop-2-enoate sulfate
CID 20566074

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyethoxy)but-3-en-2-one?
The IUPAC name of 3-(2-hydroxyethoxy)but-3-en-2-one (CID 71774845) is 3-(2-hydroxyethoxy)but-3-en-2-one.
What is the SMILES notation for 3-(2-hydroxyethoxy)but-3-en-2-one?
The canonical SMILES for 3-(2-hydroxyethoxy)but-3-en-2-one is C=C(OCCO)C(C)=O.
What is the InChIKey of 3-(2-hydroxyethoxy)but-3-en-2-one?
The InChIKey is KCFLCIOLCLJWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3/c1-5(8)6(2)9-4-3-7/h7H,2-4H2,1H3.
What are the key properties of 3-(2-hydroxyethoxy)but-3-en-2-one?
3-(2-hydroxyethoxy)but-3-en-2-one has a molecular weight of 130.14 g/mol, XLogP of 0.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyethoxy)but-3-en-2-one is sourced from PubChem (CID 71774845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).