tert-butyl 2-ethyl-4-[(1S,3S)-3-(2-oxoethoxy)cyclohexyl]butanoate

C18H32O4 — CID 87856888

IUPACtert-butyl 2-ethyl-4-[(1S,3S)-3-(2-oxoethoxy)cyclohexyl]butanoate
SMILESCCC(CC[C@@H]1CCC[C@H](OCC=O)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H32O4/c1-5-15(17(20)22-18(2,3)4)10-9-14-7-6-8-16(13-14)21-12-11-19/h11,14-16H,5-10,12-13H2,1-4H3/t14-,15?,16-/m0/s1
InChIKeyLKXNSDOYSBQEII-AQOJYXMDSA-N
MW312.45 g/mol
LogP3.91
Rot. Bonds8

About tert-butyl 2-ethyl-4-[(1S,3S)-3-(2-oxoethoxy)cyclohexyl]butanoate

tert-butyl 2-ethyl-4-[(1S,3S)-3-(2-oxoethoxy)cyclohexyl]butanoate (PubChem CID 87856888) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is tert-butyl 2-ethyl-4-[(1S,3S)-3-(2-oxoethoxy)cyclohexyl]butanoate.

Molecular Properties

Compound Nametert-butyl 2-ethyl-4-[(1S,3S)-3-(2-oxoethoxy)cyclohexyl]butanoate
PubChem CID87856888
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Nametert-butyl 2-ethyl-4-[(1S,3S)-3-(2-oxoethoxy)cyclohexyl]butanoate
SMILESCCC(CC[C@@H]1CCC[C@H](OCC=O)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H32O4/c1-5-15(17(20)22-18(2,3)4)10-9-14-7-6-8-16(13-14)21-12-11-19/h11,14-16H,5-10,12-13H2,1-4H3/t14-,15?,16-/m0/s1
InChIKeyLKXNSDOYSBQEII-AQOJYXMDSA-N
XLogP3.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-ethyl-4-[(1S,3S)-3-(2-oxoethoxy)cyclohexyl]butanoate?
The IUPAC name of tert-butyl 2-ethyl-4-[(1S,3S)-3-(2-oxoethoxy)cyclohexyl]butanoate (CID 87856888) is tert-butyl 2-ethyl-4-[(1S,3S)-3-(2-oxoethoxy)cyclohexyl]butanoate.
What is the SMILES notation for tert-butyl 2-ethyl-4-[(1S,3S)-3-(2-oxoethoxy)cyclohexyl]butanoate?
The canonical SMILES for tert-butyl 2-ethyl-4-[(1S,3S)-3-(2-oxoethoxy)cyclohexyl]butanoate is CCC(CC[C@@H]1CCC[C@H](OCC=O)C1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-ethyl-4-[(1S,3S)-3-(2-oxoethoxy)cyclohexyl]butanoate?
The InChIKey is LKXNSDOYSBQEII-AQOJYXMDSA-N. The full InChI is InChI=1S/C18H32O4/c1-5-15(17(20)22-18(2,3)4)10-9-14-7-6-8-16(13-14)21-12-11-19/h11,14-16H,5-10,12-13H2,1-4H3/t14-,15?,16-/m0/s1.
What are the key properties of tert-butyl 2-ethyl-4-[(1S,3S)-3-(2-oxoethoxy)cyclohexyl]butanoate?
tert-butyl 2-ethyl-4-[(1S,3S)-3-(2-oxoethoxy)cyclohexyl]butanoate has a molecular weight of 312.45 g/mol, XLogP of 3.91, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-ethyl-4-[(1S,3S)-3-(2-oxoethoxy)cyclohexyl]butanoate is sourced from PubChem (CID 87856888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).