(2R,3S)-4,4-dimethyl-2-nonyl-5-oxooxolane-3-carboxylic acid

C16H28O4 — CID 44582399

IUPAC(2R,3S)-4,4-dimethyl-2-nonyl-5-oxooxolane-3-carboxylic acid
SMILESCCCCCCCCC[C@H]1OC(=O)C(C)(C)[C@@H]1C(=O)O
InChIInChI=1S/C16H28O4/c1-4-5-6-7-8-9-10-11-12-13(14(17)18)16(2,3)15(19)20-12/h12-13H,4-11H2,1-3H3,(H,17,18)/t12-,13+/m1/s1
InChIKeyVJPROSAZBRXZGE-OLZOCXBDSA-N
MW284.40 g/mol
LogP3.78
Rot. Bonds9

About (2R,3S)-4,4-dimethyl-2-nonyl-5-oxooxolane-3-carboxylic acid

(2R,3S)-4,4-dimethyl-2-nonyl-5-oxooxolane-3-carboxylic acid (PubChem CID 44582399) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is (2R,3S)-4,4-dimethyl-2-nonyl-5-oxooxolane-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3S)-4,4-dimethyl-2-nonyl-5-oxooxolane-3-carboxylic acid
PubChem CID44582399
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Name(2R,3S)-4,4-dimethyl-2-nonyl-5-oxooxolane-3-carboxylic acid
SMILESCCCCCCCCC[C@H]1OC(=O)C(C)(C)[C@@H]1C(=O)O
InChIInChI=1S/C16H28O4/c1-4-5-6-7-8-9-10-11-12-13(14(17)18)16(2,3)15(19)20-12/h12-13H,4-11H2,1-3H3,(H,17,18)/t12-,13+/m1/s1
InChIKeyVJPROSAZBRXZGE-OLZOCXBDSA-N
XLogP3.78
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.78
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)-4,4-dimethyl-2-nonyl-5-oxooxolane-3-carboxylic acid?
The IUPAC name of (2R,3S)-4,4-dimethyl-2-nonyl-5-oxooxolane-3-carboxylic acid (CID 44582399) is (2R,3S)-4,4-dimethyl-2-nonyl-5-oxooxolane-3-carboxylic acid.
What is the SMILES notation for (2R,3S)-4,4-dimethyl-2-nonyl-5-oxooxolane-3-carboxylic acid?
The canonical SMILES for (2R,3S)-4,4-dimethyl-2-nonyl-5-oxooxolane-3-carboxylic acid is CCCCCCCCC[C@H]1OC(=O)C(C)(C)[C@@H]1C(=O)O.
What is the InChIKey of (2R,3S)-4,4-dimethyl-2-nonyl-5-oxooxolane-3-carboxylic acid?
The InChIKey is VJPROSAZBRXZGE-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H28O4/c1-4-5-6-7-8-9-10-11-12-13(14(17)18)16(2,3)15(19)20-12/h12-13H,4-11H2,1-3H3,(H,17,18)/t12-,13+/m1/s1.
What are the key properties of (2R,3S)-4,4-dimethyl-2-nonyl-5-oxooxolane-3-carboxylic acid?
(2R,3S)-4,4-dimethyl-2-nonyl-5-oxooxolane-3-carboxylic acid has a molecular weight of 284.40 g/mol, XLogP of 3.78, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-4,4-dimethyl-2-nonyl-5-oxooxolane-3-carboxylic acid is sourced from PubChem (CID 44582399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).