2-[(3R,5S)-5-butyl-2-oxooxolan-3-yl]prop-2-enoic acid

C11H16O4 — CID 156582844

IUPAC2-[(3R,5S)-5-butyl-2-oxooxolan-3-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)[C@H]1C[C@H](CCCC)OC1=O
InChIInChI=1S/C11H16O4/c1-3-4-5-8-6-9(11(14)15-8)7(2)10(12)13/h8-9H,2-6H2,1H3,(H,12,13)/t8-,9+/m0/s1
InChIKeyHPFBHGODUCHHGR-DTWKUNHWSA-N
MW212.24 g/mol
LogP1.75
Rot. Bonds5

About 2-[(3R,5S)-5-butyl-2-oxooxolan-3-yl]prop-2-enoic acid

2-[(3R,5S)-5-butyl-2-oxooxolan-3-yl]prop-2-enoic acid (PubChem CID 156582844) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is 2-[(3R,5S)-5-butyl-2-oxooxolan-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(3R,5S)-5-butyl-2-oxooxolan-3-yl]prop-2-enoic acid
PubChem CID156582844
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name2-[(3R,5S)-5-butyl-2-oxooxolan-3-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)[C@H]1C[C@H](CCCC)OC1=O
InChIInChI=1S/C11H16O4/c1-3-4-5-8-6-9(11(14)15-8)7(2)10(12)13/h8-9H,2-6H2,1H3,(H,12,13)/t8-,9+/m0/s1
InChIKeyHPFBHGODUCHHGR-DTWKUNHWSA-N
XLogP1.75
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5S)-5-butyl-2-oxooxolan-3-yl]prop-2-enoic acid?
The IUPAC name of 2-[(3R,5S)-5-butyl-2-oxooxolan-3-yl]prop-2-enoic acid (CID 156582844) is 2-[(3R,5S)-5-butyl-2-oxooxolan-3-yl]prop-2-enoic acid.
What is the SMILES notation for 2-[(3R,5S)-5-butyl-2-oxooxolan-3-yl]prop-2-enoic acid?
The canonical SMILES for 2-[(3R,5S)-5-butyl-2-oxooxolan-3-yl]prop-2-enoic acid is C=C(C(=O)O)[C@H]1C[C@H](CCCC)OC1=O.
What is the InChIKey of 2-[(3R,5S)-5-butyl-2-oxooxolan-3-yl]prop-2-enoic acid?
The InChIKey is HPFBHGODUCHHGR-DTWKUNHWSA-N. The full InChI is InChI=1S/C11H16O4/c1-3-4-5-8-6-9(11(14)15-8)7(2)10(12)13/h8-9H,2-6H2,1H3,(H,12,13)/t8-,9+/m0/s1.
What are the key properties of 2-[(3R,5S)-5-butyl-2-oxooxolan-3-yl]prop-2-enoic acid?
2-[(3R,5S)-5-butyl-2-oxooxolan-3-yl]prop-2-enoic acid has a molecular weight of 212.24 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,5S)-5-butyl-2-oxooxolan-3-yl]prop-2-enoic acid is sourced from PubChem (CID 156582844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).