ethyl 4-[(4R)-2,2-dimethyl-4-undecyl-1,3-dioxolan-4-yl]butanoate

C22H42O4 — CID 56834709

IUPACethyl 4-[(4R)-2,2-dimethyl-4-undecyl-1,3-dioxolan-4-yl]butanoate
SMILESCCCCCCCCCCC[C@@]1(CCCC(=O)OCC)COC(C)(C)O1
InChIInChI=1S/C22H42O4/c1-5-7-8-9-10-11-12-13-14-17-22(19-25-21(3,4)26-22)18-15-16-20(23)24-6-2/h5-19H2,1-4H3/t22-/m1/s1
InChIKeyLYPSYJVWSDWFQV-JOCHJYFZSA-N
MW370.57 g/mol
LogP6.16
Rot. Bonds15

About ethyl 4-[(4R)-2,2-dimethyl-4-undecyl-1,3-dioxolan-4-yl]butanoate

ethyl 4-[(4R)-2,2-dimethyl-4-undecyl-1,3-dioxolan-4-yl]butanoate (PubChem CID 56834709) has the molecular formula C22H42O4 and a molecular weight of 370.57 g/mol. Its IUPAC name is ethyl 4-[(4R)-2,2-dimethyl-4-undecyl-1,3-dioxolan-4-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[(4R)-2,2-dimethyl-4-undecyl-1,3-dioxolan-4-yl]butanoate
PubChem CID56834709
Molecular FormulaC22H42O4
Molecular Weight370.57 g/mol
Exact Mass370.31
IUPAC Nameethyl 4-[(4R)-2,2-dimethyl-4-undecyl-1,3-dioxolan-4-yl]butanoate
SMILESCCCCCCCCCCC[C@@]1(CCCC(=O)OCC)COC(C)(C)O1
InChIInChI=1S/C22H42O4/c1-5-7-8-9-10-11-12-13-14-17-22(19-25-21(3,4)26-22)18-15-16-20(23)24-6-2/h5-19H2,1-4H3/t22-/m1/s1
InChIKeyLYPSYJVWSDWFQV-JOCHJYFZSA-N
XLogP6.16
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.57
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 ethyl 4-[(4R)-2,2-dimethyl-4-undecyl-1,3-dioxolan-4-yl]butanoate?
The IUPAC name of ethyl 4-[(4R)-2,2-dimethyl-4-undecyl-1,3-dioxolan-4-yl]butanoate (CID 56834709) is ethyl 4-[(4R)-2,2-dimethyl-4-undecyl-1,3-dioxolan-4-yl]butanoate.
What is the SMILES notation for ethyl 4-[(4R)-2,2-dimethyl-4-undecyl-1,3-dioxolan-4-yl]butanoate?
The canonical SMILES for ethyl 4-[(4R)-2,2-dimethyl-4-undecyl-1,3-dioxolan-4-yl]butanoate is CCCCCCCCCCC[C@@]1(CCCC(=O)OCC)COC(C)(C)O1.
What is the InChIKey of ethyl 4-[(4R)-2,2-dimethyl-4-undecyl-1,3-dioxolan-4-yl]butanoate?
The InChIKey is LYPSYJVWSDWFQV-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H42O4/c1-5-7-8-9-10-11-12-13-14-17-22(19-25-21(3,4)26-22)18-15-16-20(23)24-6-2/h5-19H2,1-4H3/t22-/m1/s1.
What are the key properties of ethyl 4-[(4R)-2,2-dimethyl-4-undecyl-1,3-dioxolan-4-yl]butanoate?
ethyl 4-[(4R)-2,2-dimethyl-4-undecyl-1,3-dioxolan-4-yl]butanoate has a molecular weight of 370.57 g/mol, XLogP of 6.16, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4R)-2,2-dimethyl-4-undecyl-1,3-dioxolan-4-yl]butanoate is sourced from PubChem (CID 56834709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).