ethyl 2-methyl-2-(1-methyl-3-oxocyclopentadecyl)propanoate

C22H40O3 — CID 102070372

IUPACethyl 2-methyl-2-(1-methyl-3-oxocyclopentadecyl)propanoate
SMILESCCOC(=O)C(C)(C)C1(C)CCCCCCCCCCCCC(=O)C1
InChIInChI=1S/C22H40O3/c1-5-25-20(24)21(2,3)22(4)17-15-13-11-9-7-6-8-10-12-14-16-19(23)18-22/h5-18H2,1-4H3
InChIKeyBZANQSCMUALDMP-UHFFFAOYSA-N
MW352.56 g/mol
LogP6.24
Rot. Bonds3

About ethyl 2-methyl-2-(1-methyl-3-oxocyclopentadecyl)propanoate

ethyl 2-methyl-2-(1-methyl-3-oxocyclopentadecyl)propanoate (PubChem CID 102070372) has the molecular formula C22H40O3 and a molecular weight of 352.56 g/mol. Its IUPAC name is ethyl 2-methyl-2-(1-methyl-3-oxocyclopentadecyl)propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-(1-methyl-3-oxocyclopentadecyl)propanoate
PubChem CID102070372
Molecular FormulaC22H40O3
Molecular Weight352.56 g/mol
Exact Mass352.30
IUPAC Nameethyl 2-methyl-2-(1-methyl-3-oxocyclopentadecyl)propanoate
SMILESCCOC(=O)C(C)(C)C1(C)CCCCCCCCCCCCC(=O)C1
InChIInChI=1S/C22H40O3/c1-5-25-20(24)21(2,3)22(4)17-15-13-11-9-7-6-8-10-12-14-16-19(23)18-22/h5-18H2,1-4H3
InChIKeyBZANQSCMUALDMP-UHFFFAOYSA-N
XLogP6.24
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.56
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-(1-methyl-3-oxocyclopentadecyl)propanoate?
The IUPAC name of ethyl 2-methyl-2-(1-methyl-3-oxocyclopentadecyl)propanoate (CID 102070372) is ethyl 2-methyl-2-(1-methyl-3-oxocyclopentadecyl)propanoate.
What is the SMILES notation for ethyl 2-methyl-2-(1-methyl-3-oxocyclopentadecyl)propanoate?
The canonical SMILES for ethyl 2-methyl-2-(1-methyl-3-oxocyclopentadecyl)propanoate is CCOC(=O)C(C)(C)C1(C)CCCCCCCCCCCCC(=O)C1.
What is the InChIKey of ethyl 2-methyl-2-(1-methyl-3-oxocyclopentadecyl)propanoate?
The InChIKey is BZANQSCMUALDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O3/c1-5-25-20(24)21(2,3)22(4)17-15-13-11-9-7-6-8-10-12-14-16-19(23)18-22/h5-18H2,1-4H3.
What are the key properties of ethyl 2-methyl-2-(1-methyl-3-oxocyclopentadecyl)propanoate?
ethyl 2-methyl-2-(1-methyl-3-oxocyclopentadecyl)propanoate has a molecular weight of 352.56 g/mol, XLogP of 6.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-(1-methyl-3-oxocyclopentadecyl)propanoate is sourced from PubChem (CID 102070372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).