[(1R,5R)-4-methyl-1-propan-2-yl-3-bicyclo[3.1.0]hexanyl] 2,2-dimethylbutanoate

C16H28O2 — CID 91867225

IUPAC[(1R,5R)-4-methyl-1-propan-2-yl-3-bicyclo[3.1.0]hexanyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1C[C@@]2(C(C)C)C[C@@H]2C1C
InChIInChI=1S/C16H28O2/c1-7-15(5,6)14(17)18-13-9-16(10(2)3)8-12(16)11(13)4/h10-13H,7-9H2,1-6H3/t11?,12-,13?,16-/m1/s1
InChIKeyLZDSNLGWCBWESP-AZGFUHLJSA-N
MW252.40 g/mol
LogP4.04
Rot. Bonds4

About [(1R,5R)-4-methyl-1-propan-2-yl-3-bicyclo[3.1.0]hexanyl] 2,2-dimethylbutanoate

[(1R,5R)-4-methyl-1-propan-2-yl-3-bicyclo[3.1.0]hexanyl] 2,2-dimethylbutanoate (PubChem CID 91867225) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is [(1R,5R)-4-methyl-1-propan-2-yl-3-bicyclo[3.1.0]hexanyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[(1R,5R)-4-methyl-1-propan-2-yl-3-bicyclo[3.1.0]hexanyl] 2,2-dimethylbutanoate
PubChem CID91867225
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name[(1R,5R)-4-methyl-1-propan-2-yl-3-bicyclo[3.1.0]hexanyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1C[C@@]2(C(C)C)C[C@@H]2C1C
InChIInChI=1S/C16H28O2/c1-7-15(5,6)14(17)18-13-9-16(10(2)3)8-12(16)11(13)4/h10-13H,7-9H2,1-6H3/t11?,12-,13?,16-/m1/s1
InChIKeyLZDSNLGWCBWESP-AZGFUHLJSA-N
XLogP4.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(1R,5R)-4-methyl-1-propan-2-yl-3-bicyclo[3.1.0]hexanyl] 2,2-dimethylbutanoate with MolForge

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Related Compounds

(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate
CID 18336307
(3,4,5-trimethylcyclohexyl) 2,2-dimethylbutanoate
CID 167692238
(3,4,5,6,7-pentamethyl-8-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl) 2,2-dimethylbutanoate
CID 18683566
(2,2,6,6-tetramethylpiperidin-1-ium-4-yl) 2,2-dimethylbutanoate
CID 154612041
(1,2,6-trimethylpiperidin-4-yl) 2,2-dimethylbutanoate
CID 58545307
[5,6-bis(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate
CID 71004666
[2,2,4,4-tetramethyl-3-(3-methylpentan-3-yloxy)cyclobutyl] 2,2-dimethylbutanoate
CID 126565313
[4-(1-adamantyl)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl] 2,2-dimethylbutanoate
CID 90164696
1-(3-tricyclo[3.3.1.03,7]nonanyl)ethyl 2,2-dimethylbutanoate
CID 22082296
[5-(2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate
CID 58252791
(3-methyl-2-oxooxan-4-yl) 2,2-dimethylbutanoate
CID 167550898
spiro[bicyclo[2.2.1]heptane-5,3'-oxolane]-2-yl 2,2-dimethylbutanoate
CID 70938272

Frequently Asked Questions

What is the IUPAC name of [(1R,5R)-4-methyl-1-propan-2-yl-3-bicyclo[3.1.0]hexanyl] 2,2-dimethylbutanoate?
The IUPAC name of [(1R,5R)-4-methyl-1-propan-2-yl-3-bicyclo[3.1.0]hexanyl] 2,2-dimethylbutanoate (CID 91867225) is [(1R,5R)-4-methyl-1-propan-2-yl-3-bicyclo[3.1.0]hexanyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [(1R,5R)-4-methyl-1-propan-2-yl-3-bicyclo[3.1.0]hexanyl] 2,2-dimethylbutanoate?
The canonical SMILES for [(1R,5R)-4-methyl-1-propan-2-yl-3-bicyclo[3.1.0]hexanyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1C[C@@]2(C(C)C)C[C@@H]2C1C.
What is the InChIKey of [(1R,5R)-4-methyl-1-propan-2-yl-3-bicyclo[3.1.0]hexanyl] 2,2-dimethylbutanoate?
The InChIKey is LZDSNLGWCBWESP-AZGFUHLJSA-N. The full InChI is InChI=1S/C16H28O2/c1-7-15(5,6)14(17)18-13-9-16(10(2)3)8-12(16)11(13)4/h10-13H,7-9H2,1-6H3/t11?,12-,13?,16-/m1/s1.
What are the key properties of [(1R,5R)-4-methyl-1-propan-2-yl-3-bicyclo[3.1.0]hexanyl] 2,2-dimethylbutanoate?
[(1R,5R)-4-methyl-1-propan-2-yl-3-bicyclo[3.1.0]hexanyl] 2,2-dimethylbutanoate has a molecular weight of 252.40 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R)-4-methyl-1-propan-2-yl-3-bicyclo[3.1.0]hexanyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 91867225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).