ethyl 4-oxo-4-[(2S,5R)-5-undecanoyloxolan-2-yl]butanoate

C21H36O5 — CID 101273860

IUPACethyl 4-oxo-4-[(2S,5R)-5-undecanoyloxolan-2-yl]butanoate
SMILESCCCCCCCCCCC(=O)[C@H]1CC[C@@H](C(=O)CCC(=O)OCC)O1
InChIInChI=1S/C21H36O5/c1-3-5-6-7-8-9-10-11-12-17(22)19-14-15-20(26-19)18(23)13-16-21(24)25-4-2/h19-20H,3-16H2,1-2H3/t19-,20+/m1/s1
InChIKeyGJUPBTZAJXPPAW-UXHICEINSA-N
MW368.51 g/mol
LogP4.55
Rot. Bonds15

About ethyl 4-oxo-4-[(2S,5R)-5-undecanoyloxolan-2-yl]butanoate

ethyl 4-oxo-4-[(2S,5R)-5-undecanoyloxolan-2-yl]butanoate (PubChem CID 101273860) has the molecular formula C21H36O5 and a molecular weight of 368.51 g/mol. Its IUPAC name is ethyl 4-oxo-4-[(2S,5R)-5-undecanoyloxolan-2-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-oxo-4-[(2S,5R)-5-undecanoyloxolan-2-yl]butanoate
PubChem CID101273860
Molecular FormulaC21H36O5
Molecular Weight368.51 g/mol
Exact Mass368.26
IUPAC Nameethyl 4-oxo-4-[(2S,5R)-5-undecanoyloxolan-2-yl]butanoate
SMILESCCCCCCCCCCC(=O)[C@H]1CC[C@@H](C(=O)CCC(=O)OCC)O1
InChIInChI=1S/C21H36O5/c1-3-5-6-7-8-9-10-11-12-17(22)19-14-15-20(26-19)18(23)13-16-21(24)25-4-2/h19-20H,3-16H2,1-2H3/t19-,20+/m1/s1
InChIKeyGJUPBTZAJXPPAW-UXHICEINSA-N
XLogP4.55
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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ethyl undecanoate
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ethyl decanoate;methanol
CID 161391102
propyl 4-(5-methyloxolan-2-yl)-4-oxobutanoate
CID 82839232
sodium;ethyl octadecanoate;hydride
CID 174731148
ethyl hexanoate;tungsten
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ethyl hexanoate;nickel(2+)
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CID 174624991
ethyl hexanoate;titanium
CID 87406037
ethyl hexanoate;gadolinium
CID 174444534

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-4-[(2S,5R)-5-undecanoyloxolan-2-yl]butanoate?
The IUPAC name of ethyl 4-oxo-4-[(2S,5R)-5-undecanoyloxolan-2-yl]butanoate (CID 101273860) is ethyl 4-oxo-4-[(2S,5R)-5-undecanoyloxolan-2-yl]butanoate.
What is the SMILES notation for ethyl 4-oxo-4-[(2S,5R)-5-undecanoyloxolan-2-yl]butanoate?
The canonical SMILES for ethyl 4-oxo-4-[(2S,5R)-5-undecanoyloxolan-2-yl]butanoate is CCCCCCCCCCC(=O)[C@H]1CC[C@@H](C(=O)CCC(=O)OCC)O1.
What is the InChIKey of ethyl 4-oxo-4-[(2S,5R)-5-undecanoyloxolan-2-yl]butanoate?
The InChIKey is GJUPBTZAJXPPAW-UXHICEINSA-N. The full InChI is InChI=1S/C21H36O5/c1-3-5-6-7-8-9-10-11-12-17(22)19-14-15-20(26-19)18(23)13-16-21(24)25-4-2/h19-20H,3-16H2,1-2H3/t19-,20+/m1/s1.
What are the key properties of ethyl 4-oxo-4-[(2S,5R)-5-undecanoyloxolan-2-yl]butanoate?
ethyl 4-oxo-4-[(2S,5R)-5-undecanoyloxolan-2-yl]butanoate has a molecular weight of 368.51 g/mol, XLogP of 4.55, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-4-[(2S,5R)-5-undecanoyloxolan-2-yl]butanoate is sourced from PubChem (CID 101273860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).