ethyl 2-[(2S,3S,5S)-5-cyclohexyl-2-pentyloxolan-3-yl]-2-oxoacetate

C19H32O4 — CID 146161988

IUPACethyl 2-[(2S,3S,5S)-5-cyclohexyl-2-pentyloxolan-3-yl]-2-oxoacetate
SMILESCCCCC[C@@H]1O[C@H](C2CCCCC2)C[C@@H]1C(=O)C(=O)OCC
InChIInChI=1S/C19H32O4/c1-3-5-7-12-16-15(18(20)19(21)22-4-2)13-17(23-16)14-10-8-6-9-11-14/h14-17H,3-13H2,1-2H3/t15-,16-,17-/m0/s1
InChIKeyXDRUJZFSFSROPJ-ULQDDVLXSA-N
MW324.46 g/mol
LogP4.05
Rot. Bonds8

About ethyl 2-[(2S,3S,5S)-5-cyclohexyl-2-pentyloxolan-3-yl]-2-oxoacetate

ethyl 2-[(2S,3S,5S)-5-cyclohexyl-2-pentyloxolan-3-yl]-2-oxoacetate (PubChem CID 146161988) has the molecular formula C19H32O4 and a molecular weight of 324.46 g/mol. Its IUPAC name is ethyl 2-[(2S,3S,5S)-5-cyclohexyl-2-pentyloxolan-3-yl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[(2S,3S,5S)-5-cyclohexyl-2-pentyloxolan-3-yl]-2-oxoacetate
PubChem CID146161988
Molecular FormulaC19H32O4
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Nameethyl 2-[(2S,3S,5S)-5-cyclohexyl-2-pentyloxolan-3-yl]-2-oxoacetate
SMILESCCCCC[C@@H]1O[C@H](C2CCCCC2)C[C@@H]1C(=O)C(=O)OCC
InChIInChI=1S/C19H32O4/c1-3-5-7-12-16-15(18(20)19(21)22-4-2)13-17(23-16)14-10-8-6-9-11-14/h14-17H,3-13H2,1-2H3/t15-,16-,17-/m0/s1
InChIKeyXDRUJZFSFSROPJ-ULQDDVLXSA-N
XLogP4.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1R,5R,9R)-1-(2,6-dimethylheptyl)-3,6-dioxo-2-oxaspiro[4.5]decan-9-yl] acetate
CID 155557347
ethyl 2-[(2S,3S,5R)-5-ethyl-2-pentyloxolan-3-yl]-2-oxoacetate
CID 146161984
ethyl 2-fluoro-2-[(2S,3R)-2-(2-oxocyclohexyl)oxolan-3-yl]acetate
CID 11616023
Ethyl 2-fluoro-2-[2-(2-oxocyclohexyl)oxolan-3-yl]acetate
CID 45358269
ethyl 2-fluoro-2-[(3R)-2-(2-oxocyclohexyl)oxolan-3-yl]acetate
CID 102182170
Ethyl 3-oxo-1-oxaspiro[4.5]decane-2-carboxylate
CID 11401878
Xfnhimpgvvxaiy-melddidpsa-
CID 44631436
dimethyl (2R,4R,5R)-5-(3-methylbutanoyl)oxolane-2,4-dicarboxylate
CID 10802114
3-(4-Cyclohexylbutanoyl)-5-(2-methylpropyl)oxolane-2,4-dione
CID 11162628
3-(2-Cyclohexylacetyl)-5-(2-methylpropyl)oxolane-2,4-dione
CID 11300482
3-(Cyclohexanecarbonyl)-5-(2-methylpropyl)oxolane-2,4-dione
CID 11334621
5-(2-Methylpropyl)-3-(oxolane-2-carbonyl)oxolane-2,4-dione
CID 11414128

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S,3S,5S)-5-cyclohexyl-2-pentyloxolan-3-yl]-2-oxoacetate?
The IUPAC name of ethyl 2-[(2S,3S,5S)-5-cyclohexyl-2-pentyloxolan-3-yl]-2-oxoacetate (CID 146161988) is ethyl 2-[(2S,3S,5S)-5-cyclohexyl-2-pentyloxolan-3-yl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[(2S,3S,5S)-5-cyclohexyl-2-pentyloxolan-3-yl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[(2S,3S,5S)-5-cyclohexyl-2-pentyloxolan-3-yl]-2-oxoacetate is CCCCC[C@@H]1O[C@H](C2CCCCC2)C[C@@H]1C(=O)C(=O)OCC.
What is the InChIKey of ethyl 2-[(2S,3S,5S)-5-cyclohexyl-2-pentyloxolan-3-yl]-2-oxoacetate?
The InChIKey is XDRUJZFSFSROPJ-ULQDDVLXSA-N. The full InChI is InChI=1S/C19H32O4/c1-3-5-7-12-16-15(18(20)19(21)22-4-2)13-17(23-16)14-10-8-6-9-11-14/h14-17H,3-13H2,1-2H3/t15-,16-,17-/m0/s1.
What are the key properties of ethyl 2-[(2S,3S,5S)-5-cyclohexyl-2-pentyloxolan-3-yl]-2-oxoacetate?
ethyl 2-[(2S,3S,5S)-5-cyclohexyl-2-pentyloxolan-3-yl]-2-oxoacetate has a molecular weight of 324.46 g/mol, XLogP of 4.05, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S,3S,5S)-5-cyclohexyl-2-pentyloxolan-3-yl]-2-oxoacetate is sourced from PubChem (CID 146161988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).