(2R,3S)-2-nonyl-5-oxo-4-propan-2-ylideneoxolane-3-carboxylic acid

C17H28O4 — CID 44582374

IUPAC(2R,3S)-2-nonyl-5-oxo-4-propan-2-ylideneoxolane-3-carboxylic acid
SMILESCCCCCCCCC[C@H]1OC(=O)C(=C(C)C)[C@@H]1C(=O)O
InChIInChI=1S/C17H28O4/c1-4-5-6-7-8-9-10-11-13-15(16(18)19)14(12(2)3)17(20)21-13/h13,15H,4-11H2,1-3H3,(H,18,19)/t13-,15-/m1/s1
InChIKeyXEFFUJXNYIVAQE-UKRRQHHQSA-N
MW296.41 g/mol
LogP4.09
Rot. Bonds9

About (2R,3S)-2-nonyl-5-oxo-4-propan-2-ylideneoxolane-3-carboxylic acid

(2R,3S)-2-nonyl-5-oxo-4-propan-2-ylideneoxolane-3-carboxylic acid (PubChem CID 44582374) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is (2R,3S)-2-nonyl-5-oxo-4-propan-2-ylideneoxolane-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3S)-2-nonyl-5-oxo-4-propan-2-ylideneoxolane-3-carboxylic acid
PubChem CID44582374
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Name(2R,3S)-2-nonyl-5-oxo-4-propan-2-ylideneoxolane-3-carboxylic acid
SMILESCCCCCCCCC[C@H]1OC(=O)C(=C(C)C)[C@@H]1C(=O)O
InChIInChI=1S/C17H28O4/c1-4-5-6-7-8-9-10-11-13-15(16(18)19)14(12(2)3)17(20)21-13/h13,15H,4-11H2,1-3H3,(H,18,19)/t13-,15-/m1/s1
InChIKeyXEFFUJXNYIVAQE-UKRRQHHQSA-N
XLogP4.09
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 54.09
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'}

Analyze (2R,3S)-2-nonyl-5-oxo-4-propan-2-ylideneoxolane-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-nonyl-5-oxo-4-propan-2-ylideneoxolane-3-carboxylic acid?
The IUPAC name of (2R,3S)-2-nonyl-5-oxo-4-propan-2-ylideneoxolane-3-carboxylic acid (CID 44582374) is (2R,3S)-2-nonyl-5-oxo-4-propan-2-ylideneoxolane-3-carboxylic acid.
What is the SMILES notation for (2R,3S)-2-nonyl-5-oxo-4-propan-2-ylideneoxolane-3-carboxylic acid?
The canonical SMILES for (2R,3S)-2-nonyl-5-oxo-4-propan-2-ylideneoxolane-3-carboxylic acid is CCCCCCCCC[C@H]1OC(=O)C(=C(C)C)[C@@H]1C(=O)O.
What is the InChIKey of (2R,3S)-2-nonyl-5-oxo-4-propan-2-ylideneoxolane-3-carboxylic acid?
The InChIKey is XEFFUJXNYIVAQE-UKRRQHHQSA-N. The full InChI is InChI=1S/C17H28O4/c1-4-5-6-7-8-9-10-11-13-15(16(18)19)14(12(2)3)17(20)21-13/h13,15H,4-11H2,1-3H3,(H,18,19)/t13-,15-/m1/s1.
What are the key properties of (2R,3S)-2-nonyl-5-oxo-4-propan-2-ylideneoxolane-3-carboxylic acid?
(2R,3S)-2-nonyl-5-oxo-4-propan-2-ylideneoxolane-3-carboxylic acid has a molecular weight of 296.41 g/mol, XLogP of 4.09, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-nonyl-5-oxo-4-propan-2-ylideneoxolane-3-carboxylic acid is sourced from PubChem (CID 44582374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).