(2-methyl-2-bicyclo[6.1.0]nonanyl) 2,2-dimethylbutanoate

C16H28O2 — CID 159689177

IUPAC(2-methyl-2-bicyclo[6.1.0]nonanyl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(C)CCCCCC2CC21
InChIInChI=1S/C16H28O2/c1-5-15(2,3)14(17)18-16(4)10-8-6-7-9-12-11-13(12)16/h12-13H,5-11H2,1-4H3
InChIKeyMCTZZZPMKXEEOQ-UHFFFAOYSA-N
MW252.40 g/mol
LogP4.32
Rot. Bonds3

About (2-methyl-2-bicyclo[6.1.0]nonanyl) 2,2-dimethylbutanoate

(2-methyl-2-bicyclo[6.1.0]nonanyl) 2,2-dimethylbutanoate (PubChem CID 159689177) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is (2-methyl-2-bicyclo[6.1.0]nonanyl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(2-methyl-2-bicyclo[6.1.0]nonanyl) 2,2-dimethylbutanoate
PubChem CID159689177
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name(2-methyl-2-bicyclo[6.1.0]nonanyl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(C)CCCCCC2CC21
InChIInChI=1S/C16H28O2/c1-5-15(2,3)14(17)18-16(4)10-8-6-7-9-12-11-13(12)16/h12-13H,5-11H2,1-4H3
InChIKeyMCTZZZPMKXEEOQ-UHFFFAOYSA-N
XLogP4.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[1-(2-bicyclo[2.2.1]heptanyl)cyclohexyl] 2,2-dimethylbutanoate;[1-(2-bicyclo[2.2.1]heptanyl)cyclopentyl] 2,2-dimethylbutanoate;(1-cyclohexylcyclohexyl) 2,2-dimethylbutanoate;(1-cyclohexylcyclopentyl) 2,2-dimethylbutanoate;(1-cyclopentylcyclohexyl) 2,2-dimethylbutanoate
CID 162255699
(1-tert-butylcyclohexyl) 2,2-dimethylbutanoate
CID 58776795
(1-tert-butylcyclopentyl) 2,2-dimethylbutanoate;methane
CID 162048791
(2-cyclohexyl-2-adamantyl) 2,2-dimethylbutanoate
CID 67473170
(8-methylspiro[4.5]decan-8-yl) 2,2-dimethylbutanoate
CID 59602243
[1-(3-ethylpentan-3-yl)cyclopentyl] 2,2-dimethylbutanoate
CID 134352495
(1-cyclopropylcyclohex-2-en-1-yl) 2,2-dimethylbutanoate
CID 59815513
(1-ethylcycloheptyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(1-methylcyclodecyl) 2,2-dimethylbutanoate;(1-methylcyclododecyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate
CID 162117868
(1-methyl-2-methylidenecyclohexyl) 2,2-dimethylbutanoate
CID 163511431
(1-cyclohexylcyclopentyl) 2,2-dimethylbutanoate;(1-ethylcyclopent-2-en-1-yl) 2,2-dimethylbutanoate
CID 91140508
1-butan-2-yl-4-(1-ethoxyethoxy)benzene;4-butan-2-ylphenol;1-ethenyl-4-(1-ethoxyethoxy)benzene;bis((2-methyl-2-bicyclo[4.1.0]heptanyl) 2,2-dimethylbutanoate);(2-methyl-2-bicyclo[4.1.0]heptanyl) 2-methylprop-2-enoate
CID 158769908
(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate
CID 21049876

Frequently Asked Questions

What is the IUPAC name of (2-methyl-2-bicyclo[6.1.0]nonanyl) 2,2-dimethylbutanoate?
The IUPAC name of (2-methyl-2-bicyclo[6.1.0]nonanyl) 2,2-dimethylbutanoate (CID 159689177) is (2-methyl-2-bicyclo[6.1.0]nonanyl) 2,2-dimethylbutanoate.
What is the SMILES notation for (2-methyl-2-bicyclo[6.1.0]nonanyl) 2,2-dimethylbutanoate?
The canonical SMILES for (2-methyl-2-bicyclo[6.1.0]nonanyl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1(C)CCCCCC2CC21.
What is the InChIKey of (2-methyl-2-bicyclo[6.1.0]nonanyl) 2,2-dimethylbutanoate?
The InChIKey is MCTZZZPMKXEEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O2/c1-5-15(2,3)14(17)18-16(4)10-8-6-7-9-12-11-13(12)16/h12-13H,5-11H2,1-4H3.
What are the key properties of (2-methyl-2-bicyclo[6.1.0]nonanyl) 2,2-dimethylbutanoate?
(2-methyl-2-bicyclo[6.1.0]nonanyl) 2,2-dimethylbutanoate has a molecular weight of 252.40 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2-bicyclo[6.1.0]nonanyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 159689177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).