4-(oxolan-3-ylmethoxy)but-2-enoic acid

C9H14O4 — CID 76941062

IUPAC4-(oxolan-3-ylmethoxy)but-2-enoic acid
SMILESO=C(O)C=CCOCC1CCOC1
InChIInChI=1S/C9H14O4/c10-9(11)2-1-4-12-6-8-3-5-13-7-8/h1-2,8H,3-7H2,(H,10,11)
InChIKeyBGHFOGPIKTWOCI-UHFFFAOYSA-N
MW186.21 g/mol
LogP0.68
Rot. Bonds5

About 4-(oxolan-3-ylmethoxy)but-2-enoic acid

4-(oxolan-3-ylmethoxy)but-2-enoic acid (PubChem CID 76941062) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is 4-(oxolan-3-ylmethoxy)but-2-enoic acid.

Molecular Properties

Compound Name4-(oxolan-3-ylmethoxy)but-2-enoic acid
PubChem CID76941062
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name4-(oxolan-3-ylmethoxy)but-2-enoic acid
SMILESO=C(O)C=CCOCC1CCOC1
InChIInChI=1S/C9H14O4/c10-9(11)2-1-4-12-6-8-3-5-13-7-8/h1-2,8H,3-7H2,(H,10,11)
InChIKeyBGHFOGPIKTWOCI-UHFFFAOYSA-N
XLogP0.68
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(oxan-4-yloxy)but-2-enoic acid
CID 76941009
2-methyl-3-(oxolan-3-ylmethoxy)propanoic acid
CID 114995904
2-(oxolan-3-ylmethoxy)acetohydrazide
CID 63570032
3-[3-[2-(oxolan-3-ylmethoxy)ethoxy]phenyl]prop-2-enoic acid
CID 76909687
1-[2-(oxolan-3-ylmethoxy)acetyl]piperidin-4-one
CID 54977254
2-[[(3R)-oxolan-3-yl]methoxy]propanoic acid
CID 134207969
3-(2-bromoprop-2-enoxymethyl)oxolane
CID 131211912
(E)-3-[2-chloro-6-(oxolan-3-ylmethoxy)phenyl]prop-2-enoic acid
CID 113277042
(E)-3-[3-fluoro-2-(oxolan-3-ylmethoxy)phenyl]prop-2-enoic acid
CID 112614259
3-[3-bromo-4-(oxolan-3-ylmethoxy)phenyl]prop-2-enoic acid
CID 76983070
ethyl 2-methyl-3-(oxolan-3-ylmethoxy)propanoate
CID 115001681
(E)-3-[5-bromo-3-methyl-2-(oxolan-3-ylmethoxy)phenyl]prop-2-enoic acid
CID 115962472

Frequently Asked Questions

What is the IUPAC name of 4-(oxolan-3-ylmethoxy)but-2-enoic acid?
The IUPAC name of 4-(oxolan-3-ylmethoxy)but-2-enoic acid (CID 76941062) is 4-(oxolan-3-ylmethoxy)but-2-enoic acid.
What is the SMILES notation for 4-(oxolan-3-ylmethoxy)but-2-enoic acid?
The canonical SMILES for 4-(oxolan-3-ylmethoxy)but-2-enoic acid is O=C(O)C=CCOCC1CCOC1.
What is the InChIKey of 4-(oxolan-3-ylmethoxy)but-2-enoic acid?
The InChIKey is BGHFOGPIKTWOCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c10-9(11)2-1-4-12-6-8-3-5-13-7-8/h1-2,8H,3-7H2,(H,10,11).
What are the key properties of 4-(oxolan-3-ylmethoxy)but-2-enoic acid?
4-(oxolan-3-ylmethoxy)but-2-enoic acid has a molecular weight of 186.21 g/mol, XLogP of 0.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxolan-3-ylmethoxy)but-2-enoic acid is sourced from PubChem (CID 76941062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).