2-propylhexyl 3-(3-ethyloxiran-2-yl)propanoate

C16H30O3 — CID 23573574

IUPAC2-propylhexyl 3-(3-ethyloxiran-2-yl)propanoate
SMILESCCCCC(CCC)COC(=O)CCC1OC1CC
InChIInChI=1S/C16H30O3/c1-4-7-9-13(8-5-2)12-18-16(17)11-10-15-14(6-3)19-15/h13-15H,4-12H2,1-3H3
InChIKeyZUXXEGIIQBVJLS-UHFFFAOYSA-N
MW270.41 g/mol
LogP4.09
Rot. Bonds11

About 2-propylhexyl 3-(3-ethyloxiran-2-yl)propanoate

2-propylhexyl 3-(3-ethyloxiran-2-yl)propanoate (PubChem CID 23573574) has the molecular formula C16H30O3 and a molecular weight of 270.41 g/mol. Its IUPAC name is 2-propylhexyl 3-(3-ethyloxiran-2-yl)propanoate.

Molecular Properties

Compound Name2-propylhexyl 3-(3-ethyloxiran-2-yl)propanoate
PubChem CID23573574
Molecular FormulaC16H30O3
Molecular Weight270.41 g/mol
Exact Mass270.22
IUPAC Name2-propylhexyl 3-(3-ethyloxiran-2-yl)propanoate
SMILESCCCCC(CCC)COC(=O)CCC1OC1CC
InChIInChI=1S/C16H30O3/c1-4-7-9-13(8-5-2)12-18-16(17)11-10-15-14(6-3)19-15/h13-15H,4-12H2,1-3H3
InChIKeyZUXXEGIIQBVJLS-UHFFFAOYSA-N
XLogP4.09
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.41
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-Ethylhexyl epoxystearate
CID 8847
7-Oxabicyclo[4.1.0]heptane-3-carboxylic acid, 2-ethylhexyl ester
CID 112475
methyl 2-{6-oxabicyclo[3.1.0]hexan-2-yl}acetate, Mixture of diastereomers
CID 73120746
Methyl 3-(2-tetradecyloxiran-2-yl)propanoate
CID 13706924
methyl 2-[(1R,2S,6S)-7-oxabicyclo[4.1.0]heptan-2-yl]acetate
CID 134988912
Ethyl 2-ethyl-4-fluorooxycyclopentane-1-carboxylate
CID 166968041
Cyclohexanecarboxylic acid, 4-methoxy-, octyl ester
CID 91695746
Cyclohexanecarboxylic acid, 4-methoxy-, nonyl ester
CID 91695747
Cyclohexanecarboxylic acid, 4-methoxy-, decyl ester
CID 91695748
Cyclohexanecarboxylic acid, 4-methoxy-, undecyl ester
CID 91695749
Cyclohexanecarboxylic acid, 4-methoxy-, dodecyl ester
CID 91695750
Cyclohexanecarboxylic acid, 4-methoxy-, tridecyl ester
CID 91695751

Frequently Asked Questions

What is the IUPAC name of 2-propylhexyl 3-(3-ethyloxiran-2-yl)propanoate?
The IUPAC name of 2-propylhexyl 3-(3-ethyloxiran-2-yl)propanoate (CID 23573574) is 2-propylhexyl 3-(3-ethyloxiran-2-yl)propanoate.
What is the SMILES notation for 2-propylhexyl 3-(3-ethyloxiran-2-yl)propanoate?
The canonical SMILES for 2-propylhexyl 3-(3-ethyloxiran-2-yl)propanoate is CCCCC(CCC)COC(=O)CCC1OC1CC.
What is the InChIKey of 2-propylhexyl 3-(3-ethyloxiran-2-yl)propanoate?
The InChIKey is ZUXXEGIIQBVJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O3/c1-4-7-9-13(8-5-2)12-18-16(17)11-10-15-14(6-3)19-15/h13-15H,4-12H2,1-3H3.
What are the key properties of 2-propylhexyl 3-(3-ethyloxiran-2-yl)propanoate?
2-propylhexyl 3-(3-ethyloxiran-2-yl)propanoate has a molecular weight of 270.41 g/mol, XLogP of 4.09, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propylhexyl 3-(3-ethyloxiran-2-yl)propanoate is sourced from PubChem (CID 23573574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).