(2R,3S)-4-methylidene-5-oxo-2-pentyloxolane-3-carboxylic acid

C11H16O4 — CID 10954857

IUPAC(2R,3S)-4-methylidene-5-oxo-2-pentyloxolane-3-carboxylic acid
SMILESC=C1C(=O)O[C@H](CCCCC)[C@H]1C(=O)O
InChIInChI=1S/C11H16O4/c1-3-4-5-6-8-9(10(12)13)7(2)11(14)15-8/h8-9H,2-6H2,1H3,(H,12,13)/t8-,9+/m1/s1
InChIKeyYZCRACGZKLIGLZ-BDAKNGLRSA-N
MW212.24 g/mol
LogP1.75
Rot. Bonds5

About (2R,3S)-4-methylidene-5-oxo-2-pentyloxolane-3-carboxylic acid

(2R,3S)-4-methylidene-5-oxo-2-pentyloxolane-3-carboxylic acid (PubChem CID 10954857) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is (2R,3S)-4-methylidene-5-oxo-2-pentyloxolane-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3S)-4-methylidene-5-oxo-2-pentyloxolane-3-carboxylic acid
PubChem CID10954857
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name(2R,3S)-4-methylidene-5-oxo-2-pentyloxolane-3-carboxylic acid
SMILESC=C1C(=O)O[C@H](CCCCC)[C@H]1C(=O)O
InChIInChI=1S/C11H16O4/c1-3-4-5-6-8-9(10(12)13)7(2)11(14)15-8/h8-9H,2-6H2,1H3,(H,12,13)/t8-,9+/m1/s1
InChIKeyYZCRACGZKLIGLZ-BDAKNGLRSA-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-methylidene-2-octyl-5-oxooxolane-3-carboxylic acid
CID 4248455
(2S,3R)-2-butyl-4-methylidene-5-oxooxolane-3-carboxylic acid
CID 11229378
(2R)-2-hexyl-4-methylidene-5-oxo-N-prop-2-enyloxolane-3-carboxamide
CID 89207420
(4R,5R)-4-(hydroxymethyl)-3-methylidene-5-tridecyloxolan-2-one
CID 10781286
butyl (2S)-2-hydroxy-2-[(2R,3R)-4-methylidene-2-octyl-5-oxooxolan-3-yl]acetate
CID 10871538
(3aR,4R,6aR)-3,6-dimethylidene-4-octyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2-one
CID 122606318
3-tetradecanoyl-4-tridecyloxetan-2-one
CID 146344704
2-octyl-5-oxooxolane-3-carboxylic acid
CID 141157578
2-(2-oxo-4-pentyloxetane-3-carbonyl)oxyacetic acid
CID 18629932
(4S,5R)-5-heptyl-2-oxo-1,3-oxazolidine-4-carboxylic acid
CID 15698621
(2S,3R)-3-pentyloxirane-2-carboxylic acid
CID 45084926
(4R,5S)-3-benzyl-5-decyl-2-oxo-1,3-oxazolidine-4-carboxylic acid
CID 139935287

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-4-methylidene-5-oxo-2-pentyloxolane-3-carboxylic acid?
The IUPAC name of (2R,3S)-4-methylidene-5-oxo-2-pentyloxolane-3-carboxylic acid (CID 10954857) is (2R,3S)-4-methylidene-5-oxo-2-pentyloxolane-3-carboxylic acid.
What is the SMILES notation for (2R,3S)-4-methylidene-5-oxo-2-pentyloxolane-3-carboxylic acid?
The canonical SMILES for (2R,3S)-4-methylidene-5-oxo-2-pentyloxolane-3-carboxylic acid is C=C1C(=O)O[C@H](CCCCC)[C@H]1C(=O)O.
What is the InChIKey of (2R,3S)-4-methylidene-5-oxo-2-pentyloxolane-3-carboxylic acid?
The InChIKey is YZCRACGZKLIGLZ-BDAKNGLRSA-N. The full InChI is InChI=1S/C11H16O4/c1-3-4-5-6-8-9(10(12)13)7(2)11(14)15-8/h8-9H,2-6H2,1H3,(H,12,13)/t8-,9+/m1/s1.
What are the key properties of (2R,3S)-4-methylidene-5-oxo-2-pentyloxolane-3-carboxylic acid?
(2R,3S)-4-methylidene-5-oxo-2-pentyloxolane-3-carboxylic 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 (2R,3S)-4-methylidene-5-oxo-2-pentyloxolane-3-carboxylic acid is sourced from PubChem (CID 10954857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).