[(1S,2R)-2-methylcyclohexyl] butanoate

C11H20O2 — CID 91695904

IUPAC[(1S,2R)-2-methylcyclohexyl] butanoate
SMILESCCCC(=O)O[C@H]1CCCC[C@H]1C
InChIInChI=1S/C11H20O2/c1-3-6-11(12)13-10-8-5-4-7-9(10)2/h9-10H,3-8H2,1-2H3/t9-,10+/m1/s1
InChIKeyHCOITROLBWKDTC-ZJUUUORDSA-N
MW184.28 g/mol
LogP2.91
Rot. Bonds3

About [(1S,2R)-2-methylcyclohexyl] butanoate

[(1S,2R)-2-methylcyclohexyl] butanoate (PubChem CID 91695904) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is [(1S,2R)-2-methylcyclohexyl] butanoate.

Molecular Properties

Compound Name[(1S,2R)-2-methylcyclohexyl] butanoate
PubChem CID91695904
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name[(1S,2R)-2-methylcyclohexyl] butanoate
SMILESCCCC(=O)O[C@H]1CCCC[C@H]1C
InChIInChI=1S/C11H20O2/c1-3-6-11(12)13-10-8-5-4-7-9(10)2/h9-10H,3-8H2,1-2H3/t9-,10+/m1/s1
InChIKeyHCOITROLBWKDTC-ZJUUUORDSA-N
XLogP2.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2-methylcyclohexyl) propanoate
CID 546179
1-O-hexadecyl 4-O-(2-methylcyclohexyl) butanedioate
CID 91710490
1-O-heptadecyl 6-O-(2-methylcyclohexyl) hexanedioate
CID 91713389
4-O-(2-methylcyclohexyl) 1-O-(2-methylpropyl) butanedioate
CID 91702025
[(1R,2R)-2-methylcyclohexyl] acetate
CID 12705473
(2-methylcyclohexyl) 2-(cyclopentylamino)acetate
CID 61279877
[(1R,2R)-2-[(dimethylamino)methyl]cycloheptyl] butanoate
CID 100985532
copper;cyclohexyl butanoate
CID 67654151
(2-methylcyclohexyl) 2-[1-(aminomethyl)cyclobutyl]acetate
CID 81161039
(2-methylcyclohexyl) carbamate
CID 45090963
magnesium;cyclohexyl butanoate;hydride
CID 174620917
potassium;cyclohexyl butanoate;hydride
CID 174359508

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-methylcyclohexyl] butanoate?
The IUPAC name of [(1S,2R)-2-methylcyclohexyl] butanoate (CID 91695904) is [(1S,2R)-2-methylcyclohexyl] butanoate.
What is the SMILES notation for [(1S,2R)-2-methylcyclohexyl] butanoate?
The canonical SMILES for [(1S,2R)-2-methylcyclohexyl] butanoate is CCCC(=O)O[C@H]1CCCC[C@H]1C.
What is the InChIKey of [(1S,2R)-2-methylcyclohexyl] butanoate?
The InChIKey is HCOITROLBWKDTC-ZJUUUORDSA-N. The full InChI is InChI=1S/C11H20O2/c1-3-6-11(12)13-10-8-5-4-7-9(10)2/h9-10H,3-8H2,1-2H3/t9-,10+/m1/s1.
What are the key properties of [(1S,2R)-2-methylcyclohexyl] butanoate?
[(1S,2R)-2-methylcyclohexyl] butanoate has a molecular weight of 184.28 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-methylcyclohexyl] butanoate is sourced from PubChem (CID 91695904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).