ethyl 4-[(2R,3S)-3-decyl-2-(hydroxymethyl)oxiran-2-yl]butanoate

C19H36O4 — CID 11393314

IUPACethyl 4-[(2R,3S)-3-decyl-2-(hydroxymethyl)oxiran-2-yl]butanoate
SMILESCCCCCCCCCC[C@@H]1O[C@@]1(CO)CCCC(=O)OCC
InChIInChI=1S/C19H36O4/c1-3-5-6-7-8-9-10-11-13-17-19(16-20,23-17)15-12-14-18(21)22-4-2/h17,20H,3-16H2,1-2H3/t17-,19+/m0/s1
InChIKeyXEXYRRBVLICOAW-PKOBYXMFSA-N
MW328.49 g/mol
LogP4.38
Rot. Bonds15

About ethyl 4-[(2R,3S)-3-decyl-2-(hydroxymethyl)oxiran-2-yl]butanoate

ethyl 4-[(2R,3S)-3-decyl-2-(hydroxymethyl)oxiran-2-yl]butanoate (PubChem CID 11393314) has the molecular formula C19H36O4 and a molecular weight of 328.49 g/mol. Its IUPAC name is ethyl 4-[(2R,3S)-3-decyl-2-(hydroxymethyl)oxiran-2-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[(2R,3S)-3-decyl-2-(hydroxymethyl)oxiran-2-yl]butanoate
PubChem CID11393314
Molecular FormulaC19H36O4
Molecular Weight328.49 g/mol
Exact Mass328.26
IUPAC Nameethyl 4-[(2R,3S)-3-decyl-2-(hydroxymethyl)oxiran-2-yl]butanoate
SMILESCCCCCCCCCC[C@@H]1O[C@@]1(CO)CCCC(=O)OCC
InChIInChI=1S/C19H36O4/c1-3-5-6-7-8-9-10-11-13-17-19(16-20,23-17)15-12-14-18(21)22-4-2/h17,20H,3-16H2,1-2H3/t17-,19+/m0/s1
InChIKeyXEXYRRBVLICOAW-PKOBYXMFSA-N
XLogP4.38
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.49
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

hexyl 8-(2-ethyl-3-octyloxiran-2-yl)octanoate
CID 90813585
CID 87572227
CID 87572227
pentakis(ethyl octanoate);hexane
CID 173194775
ethyl tetradecanoate
CID 89052756
ethyl undecanoate
CID 12327
acetic acid;ethyl octanoate
CID 173135916
ethyl decanoate;methanol
CID 161391102
ethyl octadecanoate;octadecan-1-ol
CID 167711547
ethyl octanoate;octanoic acid
CID 18625122
ethyl 3-hydroxypropanoate;heptane
CID 18415145
sodium;ethyl octadecanoate;hydride
CID 174731148
ethyl hexanoate;gadolinium
CID 174444534

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2R,3S)-3-decyl-2-(hydroxymethyl)oxiran-2-yl]butanoate?
The IUPAC name of ethyl 4-[(2R,3S)-3-decyl-2-(hydroxymethyl)oxiran-2-yl]butanoate (CID 11393314) is ethyl 4-[(2R,3S)-3-decyl-2-(hydroxymethyl)oxiran-2-yl]butanoate.
What is the SMILES notation for ethyl 4-[(2R,3S)-3-decyl-2-(hydroxymethyl)oxiran-2-yl]butanoate?
The canonical SMILES for ethyl 4-[(2R,3S)-3-decyl-2-(hydroxymethyl)oxiran-2-yl]butanoate is CCCCCCCCCC[C@@H]1O[C@@]1(CO)CCCC(=O)OCC.
What is the InChIKey of ethyl 4-[(2R,3S)-3-decyl-2-(hydroxymethyl)oxiran-2-yl]butanoate?
The InChIKey is XEXYRRBVLICOAW-PKOBYXMFSA-N. The full InChI is InChI=1S/C19H36O4/c1-3-5-6-7-8-9-10-11-13-17-19(16-20,23-17)15-12-14-18(21)22-4-2/h17,20H,3-16H2,1-2H3/t17-,19+/m0/s1.
What are the key properties of ethyl 4-[(2R,3S)-3-decyl-2-(hydroxymethyl)oxiran-2-yl]butanoate?
ethyl 4-[(2R,3S)-3-decyl-2-(hydroxymethyl)oxiran-2-yl]butanoate has a molecular weight of 328.49 g/mol, XLogP of 4.38, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2R,3S)-3-decyl-2-(hydroxymethyl)oxiran-2-yl]butanoate is sourced from PubChem (CID 11393314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).