trans-methyl (1S,2R)-2-hydroxy-1-methylcyclohexane-1-carboxylate

C9H16O3 — CID 126686787

IUPACtrans-methyl (1S,2R)-2-hydroxy-1-methylcyclohexane-1-carboxylate
SMILESCOC(=O)[C@@]1(C)CCCC[C@H]1O
InChIInChI=1S/C9H16O3/c1-9(8(11)12-2)6-4-3-5-7(9)10/h7,10H,3-6H2,1-2H3/t7-,9+/m1/s1
InChIKeyBDKLKQIGAXNPME-APPZFPTMSA-N
MW172.22 g/mol
LogP1.10
Rot. Bonds1

About trans-methyl (1S,2R)-2-hydroxy-1-methylcyclohexane-1-carboxylate

trans-methyl (1S,2R)-2-hydroxy-1-methylcyclohexane-1-carboxylate (PubChem CID 126686787) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is trans-methyl (1S,2R)-2-hydroxy-1-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,2R)-2-hydroxy-1-methylcyclohexane-1-carboxylate
PubChem CID126686787
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Nametrans-methyl (1S,2R)-2-hydroxy-1-methylcyclohexane-1-carboxylate
SMILESCOC(=O)[C@@]1(C)CCCC[C@H]1O
InChIInChI=1S/C9H16O3/c1-9(8(11)12-2)6-4-3-5-7(9)10/h7,10H,3-6H2,1-2H3/t7-,9+/m1/s1
InChIKeyBDKLKQIGAXNPME-APPZFPTMSA-N
XLogP1.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,2R)-2-hydroxy-1-methylcyclohexane-1-carboxylate?
The IUPAC name of trans-methyl (1S,2R)-2-hydroxy-1-methylcyclohexane-1-carboxylate (CID 126686787) is trans-methyl (1S,2R)-2-hydroxy-1-methylcyclohexane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,2R)-2-hydroxy-1-methylcyclohexane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,2R)-2-hydroxy-1-methylcyclohexane-1-carboxylate is COC(=O)[C@@]1(C)CCCC[C@H]1O.
What is the InChIKey of trans-methyl (1S,2R)-2-hydroxy-1-methylcyclohexane-1-carboxylate?
The InChIKey is BDKLKQIGAXNPME-APPZFPTMSA-N. The full InChI is InChI=1S/C9H16O3/c1-9(8(11)12-2)6-4-3-5-7(9)10/h7,10H,3-6H2,1-2H3/t7-,9+/m1/s1.
What are the key properties of trans-methyl (1S,2R)-2-hydroxy-1-methylcyclohexane-1-carboxylate?
trans-methyl (1S,2R)-2-hydroxy-1-methylcyclohexane-1-carboxylate has a molecular weight of 172.22 g/mol, XLogP of 1.10, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1S,2R)-2-hydroxy-1-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 126686787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).