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

C9H14O4 — CID 76940919

IUPAC4-(oxolan-2-ylmethoxy)but-2-enoic acid
SMILESO=C(O)C=CCOCC1CCCO1
InChIInChI=1S/C9H14O4/c10-9(11)4-2-5-12-7-8-3-1-6-13-8/h2,4,8H,1,3,5-7H2,(H,10,11)
InChIKeyOXGQZSNRBIFRCX-UHFFFAOYSA-N
MW186.21 g/mol
LogP0.82
Rot. Bonds5

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

4-(oxolan-2-ylmethoxy)but-2-enoic acid (PubChem CID 76940919) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is 4-(oxolan-2-ylmethoxy)but-2-enoic acid.

Molecular Properties

Compound Name4-(oxolan-2-ylmethoxy)but-2-enoic acid
PubChem CID76940919
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name4-(oxolan-2-ylmethoxy)but-2-enoic acid
SMILESO=C(O)C=CCOCC1CCCO1
InChIInChI=1S/C9H14O4/c10-9(11)4-2-5-12-7-8-3-1-6-13-8/h2,4,8H,1,3,5-7H2,(H,10,11)
InChIKeyOXGQZSNRBIFRCX-UHFFFAOYSA-N
XLogP0.82
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 ≤ 50.82
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-oxo-4-(oxolan-2-ylmethoxy)but-2-enoic acid
CID 2827336
2-(4-chlorobut-2-enoxymethyl)oxolane
CID 77051660
(E)-4-(oxolan-2-ylmethylsulfanyl)but-2-enoic acid
CID 106493630
4-(oxolan-3-ylmethoxy)but-2-enoic acid
CID 76941062
1-(oxolan-2-ylmethoxy)propan-2-one
CID 43798300
(E)-4-[2-(oxolan-2-yl)ethylamino]but-2-enoic acid
CID 103242463
2-oxo-2-(oxolan-2-ylmethoxy)acetic acid
CID 154107225
3-(oxolan-2-yl)-2-(oxolan-2-ylmethyl)propanoic acid
CID 14391738
[(2S)-oxolan-2-yl]methoxymethanamine
CID 126553312
2,2-dimethyl-5-(oxolan-2-ylmethoxy)pentanoic acid
CID 65259862
4-hydroxy-4-(oxolan-2-ylmethoxymethyl)cyclohexane-1-carboxylic acid
CID 106497318
[(2R)-oxolan-2-yl]methyl prop-2-enoate
CID 736022

Frequently Asked Questions

What is the IUPAC name of 4-(oxolan-2-ylmethoxy)but-2-enoic acid?
The IUPAC name of 4-(oxolan-2-ylmethoxy)but-2-enoic acid (CID 76940919) is 4-(oxolan-2-ylmethoxy)but-2-enoic acid.
What is the SMILES notation for 4-(oxolan-2-ylmethoxy)but-2-enoic acid?
The canonical SMILES for 4-(oxolan-2-ylmethoxy)but-2-enoic acid is O=C(O)C=CCOCC1CCCO1.
What is the InChIKey of 4-(oxolan-2-ylmethoxy)but-2-enoic acid?
The InChIKey is OXGQZSNRBIFRCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c10-9(11)4-2-5-12-7-8-3-1-6-13-8/h2,4,8H,1,3,5-7H2,(H,10,11).
What are the key properties of 4-(oxolan-2-ylmethoxy)but-2-enoic acid?
4-(oxolan-2-ylmethoxy)but-2-enoic acid has a molecular weight of 186.21 g/mol, XLogP of 0.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxolan-2-ylmethoxy)but-2-enoic acid is sourced from PubChem (CID 76940919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).