(E)-4-(2-hydroxyethoxy)but-3-en-2-one

C6H10O3 — CID 13225454

IUPAC(E)-4-(2-hydroxyethoxy)but-3-en-2-one
SMILESCC(=O)/C=C/OCCO
InChIInChI=1S/C6H10O3/c1-6(8)2-4-9-5-3-7/h2,4,7H,3,5H2,1H3/b4-2+
InChIKeyVPYWTMNHMSXBTR-DUXPYHPUSA-N
MW130.14 g/mol
LogP0.10
Rot. Bonds4

About (E)-4-(2-hydroxyethoxy)but-3-en-2-one

(E)-4-(2-hydroxyethoxy)but-3-en-2-one (PubChem CID 13225454) has the molecular formula C6H10O3 and a molecular weight of 130.14 g/mol. Its IUPAC name is (E)-4-(2-hydroxyethoxy)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(2-hydroxyethoxy)but-3-en-2-one
PubChem CID13225454
Molecular FormulaC6H10O3
Molecular Weight130.14 g/mol
Exact Mass130.06
IUPAC Name(E)-4-(2-hydroxyethoxy)but-3-en-2-one
SMILESCC(=O)/C=C/OCCO
InChIInChI=1S/C6H10O3/c1-6(8)2-4-9-5-3-7/h2,4,7H,3,5H2,1H3/b4-2+
InChIKeyVPYWTMNHMSXBTR-DUXPYHPUSA-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-iodoethenoxy)ethanol
CID 175246550
(E)-4-phenylmethoxybut-3-en-2-one
CID 5368274
4-methylperoxybut-3-en-2-one
CID 72556406
acetic acid;2-ethenoxyethanol
CID 71400985
2-[(1E,3E,5E,7E,9E)-dodeca-1,3,5,7,9-pentaenoxy]ethanol
CID 6510159
2-penta-1,3-dienoxyethanol
CID 172693400
2-[2-[2-(2-hydroxyethoxy)ethenylsulfonyl]ethenoxy]ethanol
CID 173146553
(E)-hex-3-ene-2,5-dione
CID 5363639
3-oxobut-1-enyl 2-oxopropanoate
CID 166771379
chloro acetate;2-(2-hydroxyethoxy)ethanol
CID 170842530
2-[3-[3-(2-hydroxyethoxy)prop-2-enoxy]prop-1-enoxy]ethanol
CID 141050689
acetic acid;2-(2-hydroxyethoxy)ethanol
CID 158067636

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2-hydroxyethoxy)but-3-en-2-one?
The IUPAC name of (E)-4-(2-hydroxyethoxy)but-3-en-2-one (CID 13225454) is (E)-4-(2-hydroxyethoxy)but-3-en-2-one.
What is the SMILES notation for (E)-4-(2-hydroxyethoxy)but-3-en-2-one?
The canonical SMILES for (E)-4-(2-hydroxyethoxy)but-3-en-2-one is CC(=O)/C=C/OCCO.
What is the InChIKey of (E)-4-(2-hydroxyethoxy)but-3-en-2-one?
The InChIKey is VPYWTMNHMSXBTR-DUXPYHPUSA-N. The full InChI is InChI=1S/C6H10O3/c1-6(8)2-4-9-5-3-7/h2,4,7H,3,5H2,1H3/b4-2+.
What are the key properties of (E)-4-(2-hydroxyethoxy)but-3-en-2-one?
(E)-4-(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 (E)-4-(2-hydroxyethoxy)but-3-en-2-one is sourced from PubChem (CID 13225454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).