4-oxo-4-(oxolan-2-ylmethoxy)but-2-enoic acid

C9H12O5 — CID 2827336

IUPAC4-oxo-4-(oxolan-2-ylmethoxy)but-2-enoic acid
SMILESO=C(O)C=CC(=O)OCC1CCCO1
InChIInChI=1S/C9H12O5/c10-8(11)3-4-9(12)14-6-7-2-1-5-13-7/h3-4,7H,1-2,5-6H2,(H,10,11)
InChIKeyMHSHLGONJVWDLU-UHFFFAOYSA-N
MW200.19 g/mol
LogP0.35
Rot. Bonds4

About 4-oxo-4-(oxolan-2-ylmethoxy)but-2-enoic acid

4-oxo-4-(oxolan-2-ylmethoxy)but-2-enoic acid (PubChem CID 2827336) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is 4-oxo-4-(oxolan-2-ylmethoxy)but-2-enoic acid.

Molecular Properties

Compound Name4-oxo-4-(oxolan-2-ylmethoxy)but-2-enoic acid
PubChem CID2827336
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Name4-oxo-4-(oxolan-2-ylmethoxy)but-2-enoic acid
SMILESO=C(O)C=CC(=O)OCC1CCCO1
InChIInChI=1S/C9H12O5/c10-8(11)3-4-9(12)14-6-7-2-1-5-13-7/h3-4,7H,1-2,5-6H2,(H,10,11)
InChIKeyMHSHLGONJVWDLU-UHFFFAOYSA-N
XLogP0.35
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-O-(2-methylpropyl) 1-O-(oxolan-2-ylmethyl) (E)-but-2-enedioate
CID 91695848
[(2R)-oxolan-2-yl]methyl prop-2-enoate
CID 736022
ethene;oxolan-2-ylmethyl prop-2-enoate
CID 70419708
4-(oxolan-2-ylmethoxy)but-2-enoic acid
CID 76940919
2-oxo-2-(oxolan-2-ylmethoxy)acetic acid
CID 154107225
oxan-2-ylmethyl (4E)-hexa-2,4-dienoate
CID 78788988
oxan-2-ylmethyl 3-phenylprop-2-enoate
CID 73083639
oxan-2-ylmethyl 3-aminobut-2-enoate
CID 67941955
2-methylidenebutanoic acid;oxolan-2-ylmethyl prop-2-enoate
CID 175439549
3-(oxolan-2-yl)-2-(oxolan-2-ylmethyl)propanoic acid
CID 14391738
[(2R)-oxolan-2-yl]methyl propanoate
CID 36691172
oxetan-2-ylmethyl prop-2-enoate
CID 23067256

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-(oxolan-2-ylmethoxy)but-2-enoic acid?
The IUPAC name of 4-oxo-4-(oxolan-2-ylmethoxy)but-2-enoic acid (CID 2827336) is 4-oxo-4-(oxolan-2-ylmethoxy)but-2-enoic acid.
What is the SMILES notation for 4-oxo-4-(oxolan-2-ylmethoxy)but-2-enoic acid?
The canonical SMILES for 4-oxo-4-(oxolan-2-ylmethoxy)but-2-enoic acid is O=C(O)C=CC(=O)OCC1CCCO1.
What is the InChIKey of 4-oxo-4-(oxolan-2-ylmethoxy)but-2-enoic acid?
The InChIKey is MHSHLGONJVWDLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O5/c10-8(11)3-4-9(12)14-6-7-2-1-5-13-7/h3-4,7H,1-2,5-6H2,(H,10,11).
What are the key properties of 4-oxo-4-(oxolan-2-ylmethoxy)but-2-enoic acid?
4-oxo-4-(oxolan-2-ylmethoxy)but-2-enoic acid has a molecular weight of 200.19 g/mol, XLogP of 0.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(oxolan-2-ylmethoxy)but-2-enoic acid is sourced from PubChem (CID 2827336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).