(2R,3S,4S)-4-methyl-5-oxo-2-undecyloxolane-3-carboxylic acid

C17H30O4 — CID 11130303

IUPAC(2R,3S,4S)-4-methyl-5-oxo-2-undecyloxolane-3-carboxylic acid
SMILESCCCCCCCCCCC[C@H]1OC(=O)[C@@H](C)[C@@H]1C(=O)O
InChIInChI=1S/C17H30O4/c1-3-4-5-6-7-8-9-10-11-12-14-15(16(18)19)13(2)17(20)21-14/h13-15H,3-12H2,1-2H3,(H,18,19)/t13-,14+,15-/m0/s1
InChIKeyPKXAQFKGSXYQJX-ZNMIVQPWSA-N
MW298.42 g/mol
LogP4.17
Rot. Bonds11

About (2R,3S,4S)-4-methyl-5-oxo-2-undecyloxolane-3-carboxylic acid

(2R,3S,4S)-4-methyl-5-oxo-2-undecyloxolane-3-carboxylic acid (PubChem CID 11130303) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is (2R,3S,4S)-4-methyl-5-oxo-2-undecyloxolane-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3S,4S)-4-methyl-5-oxo-2-undecyloxolane-3-carboxylic acid
PubChem CID11130303
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Name(2R,3S,4S)-4-methyl-5-oxo-2-undecyloxolane-3-carboxylic acid
SMILESCCCCCCCCCCC[C@H]1OC(=O)[C@@H](C)[C@@H]1C(=O)O
InChIInChI=1S/C17H30O4/c1-3-4-5-6-7-8-9-10-11-12-14-15(16(18)19)13(2)17(20)21-14/h13-15H,3-12H2,1-2H3,(H,18,19)/t13-,14+,15-/m0/s1
InChIKeyPKXAQFKGSXYQJX-ZNMIVQPWSA-N
XLogP4.17
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-4-methyl-5-oxo-2-undecyloxolane-3-carboxylic acid?
The IUPAC name of (2R,3S,4S)-4-methyl-5-oxo-2-undecyloxolane-3-carboxylic acid (CID 11130303) is (2R,3S,4S)-4-methyl-5-oxo-2-undecyloxolane-3-carboxylic acid.
What is the SMILES notation for (2R,3S,4S)-4-methyl-5-oxo-2-undecyloxolane-3-carboxylic acid?
The canonical SMILES for (2R,3S,4S)-4-methyl-5-oxo-2-undecyloxolane-3-carboxylic acid is CCCCCCCCCCC[C@H]1OC(=O)[C@@H](C)[C@@H]1C(=O)O.
What is the InChIKey of (2R,3S,4S)-4-methyl-5-oxo-2-undecyloxolane-3-carboxylic acid?
The InChIKey is PKXAQFKGSXYQJX-ZNMIVQPWSA-N. The full InChI is InChI=1S/C17H30O4/c1-3-4-5-6-7-8-9-10-11-12-14-15(16(18)19)13(2)17(20)21-14/h13-15H,3-12H2,1-2H3,(H,18,19)/t13-,14+,15-/m0/s1.
What are the key properties of (2R,3S,4S)-4-methyl-5-oxo-2-undecyloxolane-3-carboxylic acid?
(2R,3S,4S)-4-methyl-5-oxo-2-undecyloxolane-3-carboxylic acid has a molecular weight of 298.42 g/mol, XLogP of 4.17, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-4-methyl-5-oxo-2-undecyloxolane-3-carboxylic acid is sourced from PubChem (CID 11130303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).