methyl 1-[[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]methyl]cyclobutane-1-carboxylate

C17H30O2 — CID 162410101

IUPACmethyl 1-[[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]methyl]cyclobutane-1-carboxylate
SMILESCOC(=O)C1(CC2C[C@H](C)CC[C@H]2C(C)C)CCC1
InChIInChI=1S/C17H30O2/c1-12(2)15-7-6-13(3)10-14(15)11-17(8-5-9-17)16(18)19-4/h12-15H,5-11H2,1-4H3/t13-,14?,15+/m1/s1
InChIKeyAYTOWRFZPUGTAC-LOWNFYCTSA-N
MW266.42 g/mol
LogP4.43
Rot. Bonds4

About methyl 1-[[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]methyl]cyclobutane-1-carboxylate

methyl 1-[[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]methyl]cyclobutane-1-carboxylate (PubChem CID 162410101) has the molecular formula C17H30O2 and a molecular weight of 266.42 g/mol. Its IUPAC name is methyl 1-[[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]methyl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]methyl]cyclobutane-1-carboxylate
PubChem CID162410101
Molecular FormulaC17H30O2
Molecular Weight266.42 g/mol
Exact Mass266.22
IUPAC Namemethyl 1-[[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]methyl]cyclobutane-1-carboxylate
SMILESCOC(=O)C1(CC2C[C@H](C)CC[C@H]2C(C)C)CCC1
InChIInChI=1S/C17H30O2/c1-12(2)15-7-6-13(3)10-14(15)11-17(8-5-9-17)16(18)19-4/h12-15H,5-11H2,1-4H3/t13-,14?,15+/m1/s1
InChIKeyAYTOWRFZPUGTAC-LOWNFYCTSA-N
XLogP4.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.42
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]methyl]cyclobutane-1-carboxylate?
The IUPAC name of methyl 1-[[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]methyl]cyclobutane-1-carboxylate (CID 162410101) is methyl 1-[[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]methyl]cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 1-[[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]methyl]cyclobutane-1-carboxylate?
The canonical SMILES for methyl 1-[[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]methyl]cyclobutane-1-carboxylate is COC(=O)C1(CC2C[C@H](C)CC[C@H]2C(C)C)CCC1.
What is the InChIKey of methyl 1-[[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]methyl]cyclobutane-1-carboxylate?
The InChIKey is AYTOWRFZPUGTAC-LOWNFYCTSA-N. The full InChI is InChI=1S/C17H30O2/c1-12(2)15-7-6-13(3)10-14(15)11-17(8-5-9-17)16(18)19-4/h12-15H,5-11H2,1-4H3/t13-,14?,15+/m1/s1.
What are the key properties of methyl 1-[[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]methyl]cyclobutane-1-carboxylate?
methyl 1-[[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]methyl]cyclobutane-1-carboxylate has a molecular weight of 266.42 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]methyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 162410101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).