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

C17H30O4 — CID 138756217

IUPAC(3R)-4-methyl-5-oxo-2-undecyloxolane-3-carboxylic acid
SMILESCCCCCCCCCCCC1OC(=O)C(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-/m1/s1
InChIKeyPKXAQFKGSXYQJX-YMAMQOFZSA-N
MW298.42 g/mol
LogP4.17
Rot. Bonds11

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

(3R)-4-methyl-5-oxo-2-undecyloxolane-3-carboxylic acid (PubChem CID 138756217) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is (3R)-4-methyl-5-oxo-2-undecyloxolane-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-4-methyl-5-oxo-2-undecyloxolane-3-carboxylic acid
PubChem CID138756217
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Name(3R)-4-methyl-5-oxo-2-undecyloxolane-3-carboxylic acid
SMILESCCCCCCCCCCCC1OC(=O)C(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-/m1/s1
InChIKeyPKXAQFKGSXYQJX-YMAMQOFZSA-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 (3R)-4-methyl-5-oxo-2-undecyloxolane-3-carboxylic acid?
The IUPAC name of (3R)-4-methyl-5-oxo-2-undecyloxolane-3-carboxylic acid (CID 138756217) is (3R)-4-methyl-5-oxo-2-undecyloxolane-3-carboxylic acid.
What is the SMILES notation for (3R)-4-methyl-5-oxo-2-undecyloxolane-3-carboxylic acid?
The canonical SMILES for (3R)-4-methyl-5-oxo-2-undecyloxolane-3-carboxylic acid is CCCCCCCCCCCC1OC(=O)C(C)[C@H]1C(=O)O.
What is the InChIKey of (3R)-4-methyl-5-oxo-2-undecyloxolane-3-carboxylic acid?
The InChIKey is PKXAQFKGSXYQJX-YMAMQOFZSA-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-/m1/s1.
What are the key properties of (3R)-4-methyl-5-oxo-2-undecyloxolane-3-carboxylic acid?
(3R)-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 (3R)-4-methyl-5-oxo-2-undecyloxolane-3-carboxylic acid is sourced from PubChem (CID 138756217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).