[2-oxo-2-[(1S,2S)-2,6,6-trimethylcycloheptyl]oxyethyl] propanoate

C15H26O4 — CID 102295912

IUPAC[2-oxo-2-[(1S,2S)-2,6,6-trimethylcycloheptyl]oxyethyl] propanoate
SMILESCCC(=O)OCC(=O)O[C@H]1CC(C)(C)CCC[C@@H]1C
InChIInChI=1S/C15H26O4/c1-5-13(16)18-10-14(17)19-12-9-15(3,4)8-6-7-11(12)2/h11-12H,5-10H2,1-4H3/t11-,12-/m0/s1
InChIKeyRFDCHVAMKTULEY-RYUDHWBXSA-N
MW270.37 g/mol
LogP3.09
Rot. Bonds4

About [2-oxo-2-[(1S,2S)-2,6,6-trimethylcycloheptyl]oxyethyl] propanoate

[2-oxo-2-[(1S,2S)-2,6,6-trimethylcycloheptyl]oxyethyl] propanoate (PubChem CID 102295912) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is [2-oxo-2-[(1S,2S)-2,6,6-trimethylcycloheptyl]oxyethyl] propanoate.

Molecular Properties

Compound Name[2-oxo-2-[(1S,2S)-2,6,6-trimethylcycloheptyl]oxyethyl] propanoate
PubChem CID102295912
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Name[2-oxo-2-[(1S,2S)-2,6,6-trimethylcycloheptyl]oxyethyl] propanoate
SMILESCCC(=O)OCC(=O)O[C@H]1CC(C)(C)CCC[C@@H]1C
InChIInChI=1S/C15H26O4/c1-5-13(16)18-10-14(17)19-12-9-15(3,4)8-6-7-11(12)2/h11-12H,5-10H2,1-4H3/t11-,12-/m0/s1
InChIKeyRFDCHVAMKTULEY-RYUDHWBXSA-N
XLogP3.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [2-oxo-2-[(1S,2S)-2,6,6-trimethylcycloheptyl]oxyethyl] propanoate with MolForge

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Related Compounds

(2-methylcyclohexyl) propanoate
CID 546179
(3,3-dimethylcyclohexyl) propanoate
CID 12653241
2-propanoyloxyethyl 2-(3,3-dimethylcyclohexyl)propanoate
CID 142609752
[(1S,2R)-2-methylcyclohexyl] butanoate
CID 91695904
2,6,6-trimethylcycloheptane-1-carboxamide
CID 86737466
(2-methylcyclohexyl) 2-[1-(aminomethyl)cyclobutyl]acetate
CID 81161039
[(1S,2S)-2-aminocyclohexyl] propanoate
CID 67429872
(3,3-dimethylcyclohexyl) 2-methylidenebutanoate
CID 156770846
[2-oxo-2-[(1S,3R)-1,2,2,3-tetramethylcyclopentyl]ethyl] propanoate
CID 7054286
[2-oxo-2-[(1S,3S)-1,2,2,3-tetramethylcyclopentyl]ethyl] propanoate
CID 7054284
1-O-hexadecyl 4-O-(2-methylcyclohexyl) butanedioate
CID 91710490
1-(2-methylcyclohexyl)oxybutan-2-one
CID 62040617

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(1S,2S)-2,6,6-trimethylcycloheptyl]oxyethyl] propanoate?
The IUPAC name of [2-oxo-2-[(1S,2S)-2,6,6-trimethylcycloheptyl]oxyethyl] propanoate (CID 102295912) is [2-oxo-2-[(1S,2S)-2,6,6-trimethylcycloheptyl]oxyethyl] propanoate.
What is the SMILES notation for [2-oxo-2-[(1S,2S)-2,6,6-trimethylcycloheptyl]oxyethyl] propanoate?
The canonical SMILES for [2-oxo-2-[(1S,2S)-2,6,6-trimethylcycloheptyl]oxyethyl] propanoate is CCC(=O)OCC(=O)O[C@H]1CC(C)(C)CCC[C@@H]1C.
What is the InChIKey of [2-oxo-2-[(1S,2S)-2,6,6-trimethylcycloheptyl]oxyethyl] propanoate?
The InChIKey is RFDCHVAMKTULEY-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H26O4/c1-5-13(16)18-10-14(17)19-12-9-15(3,4)8-6-7-11(12)2/h11-12H,5-10H2,1-4H3/t11-,12-/m0/s1.
What are the key properties of [2-oxo-2-[(1S,2S)-2,6,6-trimethylcycloheptyl]oxyethyl] propanoate?
[2-oxo-2-[(1S,2S)-2,6,6-trimethylcycloheptyl]oxyethyl] propanoate has a molecular weight of 270.37 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(1S,2S)-2,6,6-trimethylcycloheptyl]oxyethyl] propanoate is sourced from PubChem (CID 102295912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).