butan-2-yl (1R,2R,5R)-5-methoxy-2-methylcyclohexane-1-carboxylate

C13H24O3 — CID 138719316

IUPACbutan-2-yl (1R,2R,5R)-5-methoxy-2-methylcyclohexane-1-carboxylate
SMILESCCC(C)OC(=O)[C@@H]1C[C@H](OC)CC[C@H]1C
InChIInChI=1S/C13H24O3/c1-5-10(3)16-13(14)12-8-11(15-4)7-6-9(12)2/h9-12H,5-8H2,1-4H3/t9-,10?,11-,12-/m1/s1
InChIKeyFARMNSHPGFPQJX-DBPBRPCRSA-N
MW228.33 g/mol
LogP2.78
Rot. Bonds4

About butan-2-yl (1R,2R,5R)-5-methoxy-2-methylcyclohexane-1-carboxylate

butan-2-yl (1R,2R,5R)-5-methoxy-2-methylcyclohexane-1-carboxylate (PubChem CID 138719316) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is butan-2-yl (1R,2R,5R)-5-methoxy-2-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namebutan-2-yl (1R,2R,5R)-5-methoxy-2-methylcyclohexane-1-carboxylate
PubChem CID138719316
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Namebutan-2-yl (1R,2R,5R)-5-methoxy-2-methylcyclohexane-1-carboxylate
SMILESCCC(C)OC(=O)[C@@H]1C[C@H](OC)CC[C@H]1C
InChIInChI=1S/C13H24O3/c1-5-10(3)16-13(14)12-8-11(15-4)7-6-9(12)2/h9-12H,5-8H2,1-4H3/t9-,10?,11-,12-/m1/s1
InChIKeyFARMNSHPGFPQJX-DBPBRPCRSA-N
XLogP2.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of butan-2-yl (1R,2R,5R)-5-methoxy-2-methylcyclohexane-1-carboxylate?
The IUPAC name of butan-2-yl (1R,2R,5R)-5-methoxy-2-methylcyclohexane-1-carboxylate (CID 138719316) is butan-2-yl (1R,2R,5R)-5-methoxy-2-methylcyclohexane-1-carboxylate.
What is the SMILES notation for butan-2-yl (1R,2R,5R)-5-methoxy-2-methylcyclohexane-1-carboxylate?
The canonical SMILES for butan-2-yl (1R,2R,5R)-5-methoxy-2-methylcyclohexane-1-carboxylate is CCC(C)OC(=O)[C@@H]1C[C@H](OC)CC[C@H]1C.
What is the InChIKey of butan-2-yl (1R,2R,5R)-5-methoxy-2-methylcyclohexane-1-carboxylate?
The InChIKey is FARMNSHPGFPQJX-DBPBRPCRSA-N. The full InChI is InChI=1S/C13H24O3/c1-5-10(3)16-13(14)12-8-11(15-4)7-6-9(12)2/h9-12H,5-8H2,1-4H3/t9-,10?,11-,12-/m1/s1.
What are the key properties of butan-2-yl (1R,2R,5R)-5-methoxy-2-methylcyclohexane-1-carboxylate?
butan-2-yl (1R,2R,5R)-5-methoxy-2-methylcyclohexane-1-carboxylate has a molecular weight of 228.33 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl (1R,2R,5R)-5-methoxy-2-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 138719316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).