3-[(2S)-2-ethylhexanoyl]oxypropyl (2R)-2-ethylhexanoate

C19H36O4 — CID 125473302

IUPAC3-[(2S)-2-ethylhexanoyl]oxypropyl (2R)-2-ethylhexanoate
SMILESCCCC[C@@H](CC)C(=O)OCCCOC(=O)[C@@H](CC)CCCC
InChIInChI=1S/C19H36O4/c1-5-9-12-16(7-3)18(20)22-14-11-15-23-19(21)17(8-4)13-10-6-2/h16-17H,5-15H2,1-4H3/t16-,17+
InChIKeyWZLQGQSDAORHAW-CALCHBBNSA-N
MW328.49 g/mol
LogP4.90
Rot. Bonds14

About 3-[(2S)-2-ethylhexanoyl]oxypropyl (2R)-2-ethylhexanoate

3-[(2S)-2-ethylhexanoyl]oxypropyl (2R)-2-ethylhexanoate (PubChem CID 125473302) has the molecular formula C19H36O4 and a molecular weight of 328.49 g/mol. Its IUPAC name is 3-[(2S)-2-ethylhexanoyl]oxypropyl (2R)-2-ethylhexanoate.

Molecular Properties

Compound Name3-[(2S)-2-ethylhexanoyl]oxypropyl (2R)-2-ethylhexanoate
PubChem CID125473302
Molecular FormulaC19H36O4
Molecular Weight328.49 g/mol
Exact Mass328.26
IUPAC Name3-[(2S)-2-ethylhexanoyl]oxypropyl (2R)-2-ethylhexanoate
SMILESCCCC[C@@H](CC)C(=O)OCCCOC(=O)[C@@H](CC)CCCC
InChIInChI=1S/C19H36O4/c1-5-9-12-16(7-3)18(20)22-14-11-15-23-19(21)17(8-4)13-10-6-2/h16-17H,5-15H2,1-4H3/t16-,17+
InChIKeyWZLQGQSDAORHAW-CALCHBBNSA-N
XLogP4.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.49
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(2S)-2-ethylhexanoyl]oxypropyl (2R)-2-ethylhexanoate with MolForge

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

Launch Full Analysis

Related Compounds

butyl 2-ethylhexanoate;λ2-stannane
CID 174507842
2-hydroxyethyl 2-ethylhexanoate
CID 10397600
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-ethylhexanoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-ethylhexanoate
CID 139595108
decyl 2-ethyldecanoate
CID 22665194
hexadecyl 2-ethyldecanoate
CID 22665192
2-[2-[(2R)-2-ethylhexanoyl]oxyethoxy]ethyl (2S)-2-ethylhexanoate
CID 92855750
4-propoxybutyl 2-ethylhexanoate
CID 19804568
butyl 2-butylhexanoate;stannane
CID 172996715
carbonic acid;ethyl 2-ethylhexanoate
CID 175024500
tetradecyl 2-butylhexanoate
CID 91318887
2-(2-hydroxyethoxy)ethyl 2-ethylhexanoate
CID 19879658
butyl 2-butyldocosanoate
CID 175080024

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-ethylhexanoyl]oxypropyl (2R)-2-ethylhexanoate?
The IUPAC name of 3-[(2S)-2-ethylhexanoyl]oxypropyl (2R)-2-ethylhexanoate (CID 125473302) is 3-[(2S)-2-ethylhexanoyl]oxypropyl (2R)-2-ethylhexanoate.
What is the SMILES notation for 3-[(2S)-2-ethylhexanoyl]oxypropyl (2R)-2-ethylhexanoate?
The canonical SMILES for 3-[(2S)-2-ethylhexanoyl]oxypropyl (2R)-2-ethylhexanoate is CCCC[C@@H](CC)C(=O)OCCCOC(=O)[C@@H](CC)CCCC.
What is the InChIKey of 3-[(2S)-2-ethylhexanoyl]oxypropyl (2R)-2-ethylhexanoate?
The InChIKey is WZLQGQSDAORHAW-CALCHBBNSA-N. The full InChI is InChI=1S/C19H36O4/c1-5-9-12-16(7-3)18(20)22-14-11-15-23-19(21)17(8-4)13-10-6-2/h16-17H,5-15H2,1-4H3/t16-,17+.
What are the key properties of 3-[(2S)-2-ethylhexanoyl]oxypropyl (2R)-2-ethylhexanoate?
3-[(2S)-2-ethylhexanoyl]oxypropyl (2R)-2-ethylhexanoate has a molecular weight of 328.49 g/mol, XLogP of 4.90, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-ethylhexanoyl]oxypropyl (2R)-2-ethylhexanoate is sourced from PubChem (CID 125473302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).