3-but-1-en-2-yl-3-hydroxyoxolane-2,5-dione

C8H10O4 — CID 174906908

IUPAC3-but-1-en-2-yl-3-hydroxyoxolane-2,5-dione
SMILESC=C(CC)C1(O)CC(=O)OC1=O
InChIInChI=1S/C8H10O4/c1-3-5(2)8(11)4-6(9)12-7(8)10/h11H,2-4H2,1H3
InChIKeyHDEPXACDVFSMNY-UHFFFAOYSA-N
MW170.16 g/mol
LogP0.16
Rot. Bonds2

About 3-but-1-en-2-yl-3-hydroxyoxolane-2,5-dione

3-but-1-en-2-yl-3-hydroxyoxolane-2,5-dione (PubChem CID 174906908) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is 3-but-1-en-2-yl-3-hydroxyoxolane-2,5-dione.

Molecular Properties

Compound Name3-but-1-en-2-yl-3-hydroxyoxolane-2,5-dione
PubChem CID174906908
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name3-but-1-en-2-yl-3-hydroxyoxolane-2,5-dione
SMILESC=C(CC)C1(O)CC(=O)OC1=O
InChIInChI=1S/C8H10O4/c1-3-5(2)8(11)4-6(9)12-7(8)10/h11H,2-4H2,1H3
InChIKeyHDEPXACDVFSMNY-UHFFFAOYSA-N
XLogP0.16
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-methyl-3-propyloxolane-2,5-dione
CID 43134896
3-ethyl-3-methyloxolane-2,5-dione;methane
CID 157130864
3-chloro-3-hydroxyoxolane-2,5-dione
CID 91503730
3-methyl-3-undecyloxolane-2,5-dione
CID 139886966
3-(methoxymethyl)-3-methyloxolane-2,5-dione
CID 62535448
3-hexadecyl-3-hydroxy-1,6-dioxecane-2,5,7,10-tetrone
CID 139778449
3-propyl-3-silyloxolane-2,5-dione
CID 157396768
3-[(E)-hex-2-enyl]-3-hydroxy-1,6-dioxecane-2,5,7,10-tetrone
CID 139778448
(3R)-3-methyl-3-(2-methylpropyl)oxolane-2,5-dione
CID 94840979
3,4-dimethyloxolane-2,5-dione;3-ethyl-3-methyloxolane-2,5-dione
CID 158754537
oxiran-2-one;propanoic acid
CID 175762754
3,3-dimethyloxane-2,6-dione;ethanol
CID 158820493

Frequently Asked Questions

What is the IUPAC name of 3-but-1-en-2-yl-3-hydroxyoxolane-2,5-dione?
The IUPAC name of 3-but-1-en-2-yl-3-hydroxyoxolane-2,5-dione (CID 174906908) is 3-but-1-en-2-yl-3-hydroxyoxolane-2,5-dione.
What is the SMILES notation for 3-but-1-en-2-yl-3-hydroxyoxolane-2,5-dione?
The canonical SMILES for 3-but-1-en-2-yl-3-hydroxyoxolane-2,5-dione is C=C(CC)C1(O)CC(=O)OC1=O.
What is the InChIKey of 3-but-1-en-2-yl-3-hydroxyoxolane-2,5-dione?
The InChIKey is HDEPXACDVFSMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4/c1-3-5(2)8(11)4-6(9)12-7(8)10/h11H,2-4H2,1H3.
What are the key properties of 3-but-1-en-2-yl-3-hydroxyoxolane-2,5-dione?
3-but-1-en-2-yl-3-hydroxyoxolane-2,5-dione has a molecular weight of 170.16 g/mol, XLogP of 0.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-1-en-2-yl-3-hydroxyoxolane-2,5-dione is sourced from PubChem (CID 174906908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).