1-(3-methyloxiran-2-yl)ethanone;(E)-pent-3-en-2-one;hydrate

C10H18O4 — CID 158830827

IUPAC1-(3-methyloxiran-2-yl)ethanone;(E)-pent-3-en-2-one;hydrate
SMILESC/C=C/C(C)=O.CC(=O)C1OC1C.O
InChIInChI=1S/C5H8O2.C5H8O.H2O/c1-3(6)5-4(2)7-5;1-3-4-5(2)6;/h4-5H,1-2H3;3-4H,1-2H3;1H2/b;4-3+;
InChIKeyINZZHEJZGKSUPI-ITDJAWRYSA-N
MW202.25 g/mol
LogP0.69
Rot. Bonds2

About 1-(3-methyloxiran-2-yl)ethanone;(E)-pent-3-en-2-one;hydrate

1-(3-methyloxiran-2-yl)ethanone;(E)-pent-3-en-2-one;hydrate (PubChem CID 158830827) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is 1-(3-methyloxiran-2-yl)ethanone;(E)-pent-3-en-2-one;hydrate.

Molecular Properties

Compound Name1-(3-methyloxiran-2-yl)ethanone;(E)-pent-3-en-2-one;hydrate
PubChem CID158830827
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Name1-(3-methyloxiran-2-yl)ethanone;(E)-pent-3-en-2-one;hydrate
SMILESC/C=C/C(C)=O.CC(=O)C1OC1C.O
InChIInChI=1S/C5H8O2.C5H8O.H2O/c1-3(6)5-4(2)7-5;1-3-4-5(2)6;/h4-5H,1-2H3;3-4H,1-2H3;1H2/b;4-3+;
InChIKeyINZZHEJZGKSUPI-ITDJAWRYSA-N
XLogP0.69
TPSA78.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(2,3-dimethyloxiran-2-yl)hept-2-en-1-one
CID 14297181
(E)-1-(3-methyloxiran-2-yl)hept-2-en-1-one
CID 139265603
(Z)-1-(3-methyloxiran-2-yl)but-2-en-1-one
CID 156679858
(E)-but-2-enoic acid;1-(3-methyloxiran-2-yl)ethanone;(E)-pent-3-en-2-one
CID 157598496
1-[(2R,3S)-3-methyloxiran-2-yl]ethanone;(E)-pent-3-en-2-one
CID 158830826
CID 159068828
CID 159068828

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyloxiran-2-yl)ethanone;(E)-pent-3-en-2-one;hydrate?
The IUPAC name of 1-(3-methyloxiran-2-yl)ethanone;(E)-pent-3-en-2-one;hydrate (CID 158830827) is 1-(3-methyloxiran-2-yl)ethanone;(E)-pent-3-en-2-one;hydrate.
What is the SMILES notation for 1-(3-methyloxiran-2-yl)ethanone;(E)-pent-3-en-2-one;hydrate?
The canonical SMILES for 1-(3-methyloxiran-2-yl)ethanone;(E)-pent-3-en-2-one;hydrate is C/C=C/C(C)=O.CC(=O)C1OC1C.O.
What is the InChIKey of 1-(3-methyloxiran-2-yl)ethanone;(E)-pent-3-en-2-one;hydrate?
The InChIKey is INZZHEJZGKSUPI-ITDJAWRYSA-N. The full InChI is InChI=1S/C5H8O2.C5H8O.H2O/c1-3(6)5-4(2)7-5;1-3-4-5(2)6;/h4-5H,1-2H3;3-4H,1-2H3;1H2/b;4-3+;.
What are the key properties of 1-(3-methyloxiran-2-yl)ethanone;(E)-pent-3-en-2-one;hydrate?
1-(3-methyloxiran-2-yl)ethanone;(E)-pent-3-en-2-one;hydrate has a molecular weight of 202.25 g/mol, XLogP of 0.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyloxiran-2-yl)ethanone;(E)-pent-3-en-2-one;hydrate is sourced from PubChem (CID 158830827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).