3-[(1S,3S)-3-(2-carboxylatoethyl)-2-oxocyclododecyl]propanoate

C18H28O5-2 — CID 7177062

IUPAC3-[(1S,3S)-3-(2-carboxylatoethyl)-2-oxocyclododecyl]propanoate
SMILESO=C([O-])CC[C@@H]1CCCCCCCCC[C@@H](CCC(=O)[O-])C1=O
InChIInChI=1S/C18H30O5/c19-16(20)12-10-14-8-6-4-2-1-3-5-7-9-15(18(14)23)11-13-17(21)22/h14-15H,1-13H2,(H,19,20)(H,21,22)/p-2/t14-,15-/m0/s1
InChIKeyYIRDCOUZKYBLJD-GJZGRUSLSA-L
MW324.42 g/mol
LogP1.37
Rot. Bonds6

About 3-[(1S,3S)-3-(2-carboxylatoethyl)-2-oxocyclododecyl]propanoate

3-[(1S,3S)-3-(2-carboxylatoethyl)-2-oxocyclododecyl]propanoate (PubChem CID 7177062) has the molecular formula C18H28O5-2 and a molecular weight of 324.42 g/mol. Its IUPAC name is 3-[(1S,3S)-3-(2-carboxylatoethyl)-2-oxocyclododecyl]propanoate.

Molecular Properties

Compound Name3-[(1S,3S)-3-(2-carboxylatoethyl)-2-oxocyclododecyl]propanoate
PubChem CID7177062
Molecular FormulaC18H28O5-2
Molecular Weight324.42 g/mol
Exact Mass324.19
IUPAC Name3-[(1S,3S)-3-(2-carboxylatoethyl)-2-oxocyclododecyl]propanoate
SMILESO=C([O-])CC[C@@H]1CCCCCCCCC[C@@H](CCC(=O)[O-])C1=O
InChIInChI=1S/C18H30O5/c19-16(20)12-10-14-8-6-4-2-1-3-5-7-9-15(18(14)23)11-13-17(21)22/h14-15H,1-13H2,(H,19,20)(H,21,22)/p-2/t14-,15-/m0/s1
InChIKeyYIRDCOUZKYBLJD-GJZGRUSLSA-L
XLogP1.37
TPSA97.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

sodium 3-cyclopentylpropanoate
CID 162201470
3-[(1R)-2-oxocyclododecyl]propanoic acid
CID 7018981
4-cyclohexylbutanoate;lead(2+)
CID 21118991
bis(4-cyclohexylbutanoate);iron(2+)
CID 22104083
2-[2-oxo-3-(3-oxobutyl)cyclohexyl]acetaldehyde
CID 14262320
3-(2-oxocyclododecyl)propanoyl chloride
CID 54316934
4-cyclohexylbutanoate;hydron;manganese(2+)
CID 21119793
2-(2-oxocyclohexyl)acetate
CID 21196476
4-cyclohexylbutanoate;hydron;mercury(2+)
CID 21118992
sodium 5-cyclohexylpentanoate
CID 101013497
2-(3-oxo-3-piperidin-1-ylpropyl)cyclohexan-1-one
CID 14393613
4-cyclohexylbutanoate;oxalic acid
CID 91198160

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,3S)-3-(2-carboxylatoethyl)-2-oxocyclododecyl]propanoate?
The IUPAC name of 3-[(1S,3S)-3-(2-carboxylatoethyl)-2-oxocyclododecyl]propanoate (CID 7177062) is 3-[(1S,3S)-3-(2-carboxylatoethyl)-2-oxocyclododecyl]propanoate.
What is the SMILES notation for 3-[(1S,3S)-3-(2-carboxylatoethyl)-2-oxocyclododecyl]propanoate?
The canonical SMILES for 3-[(1S,3S)-3-(2-carboxylatoethyl)-2-oxocyclododecyl]propanoate is O=C([O-])CC[C@@H]1CCCCCCCCC[C@@H](CCC(=O)[O-])C1=O.
What is the InChIKey of 3-[(1S,3S)-3-(2-carboxylatoethyl)-2-oxocyclododecyl]propanoate?
The InChIKey is YIRDCOUZKYBLJD-GJZGRUSLSA-L. The full InChI is InChI=1S/C18H30O5/c19-16(20)12-10-14-8-6-4-2-1-3-5-7-9-15(18(14)23)11-13-17(21)22/h14-15H,1-13H2,(H,19,20)(H,21,22)/p-2/t14-,15-/m0/s1.
What are the key properties of 3-[(1S,3S)-3-(2-carboxylatoethyl)-2-oxocyclododecyl]propanoate?
3-[(1S,3S)-3-(2-carboxylatoethyl)-2-oxocyclododecyl]propanoate has a molecular weight of 324.42 g/mol, XLogP of 1.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,3S)-3-(2-carboxylatoethyl)-2-oxocyclododecyl]propanoate is sourced from PubChem (CID 7177062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).