cyclohexanecarboxylic acid;methyl 2,2-dimethylbutanoate

C14H26O4 — CID 91357031

IUPACcyclohexanecarboxylic acid;methyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC.O=C(O)C1CCCCC1
InChIInChI=1S/C7H12O2.C7H14O2/c8-7(9)6-4-2-1-3-5-6;1-5-7(2,3)6(8)9-4/h6H,1-5H2,(H,8,9);5H2,1-4H3
InChIKeyXORJFBDQKGKZNV-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.25
Rot. Bonds3

About cyclohexanecarboxylic acid;methyl 2,2-dimethylbutanoate

cyclohexanecarboxylic acid;methyl 2,2-dimethylbutanoate (PubChem CID 91357031) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is cyclohexanecarboxylic acid;methyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Namecyclohexanecarboxylic acid;methyl 2,2-dimethylbutanoate
PubChem CID91357031
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Namecyclohexanecarboxylic acid;methyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC.O=C(O)C1CCCCC1
InChIInChI=1S/C7H12O2.C7H14O2/c8-7(9)6-4-2-1-3-5-6;1-5-7(2,3)6(8)9-4/h6H,1-5H2,(H,8,9);5H2,1-4H3
InChIKeyXORJFBDQKGKZNV-UHFFFAOYSA-N
XLogP3.25
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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chloromethane;cyclohexanecarboxylic acid
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CID 70579528
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methane;methyl 2,2-dimethylbutanoate;molecular iodine
CID 158792911
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cyclohexanecarboxylic acid
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CID 162270399
CID 53471629
CID 53471629
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Frequently Asked Questions

What is the IUPAC name of cyclohexanecarboxylic acid;methyl 2,2-dimethylbutanoate?
The IUPAC name of cyclohexanecarboxylic acid;methyl 2,2-dimethylbutanoate (CID 91357031) is cyclohexanecarboxylic acid;methyl 2,2-dimethylbutanoate.
What is the SMILES notation for cyclohexanecarboxylic acid;methyl 2,2-dimethylbutanoate?
The canonical SMILES for cyclohexanecarboxylic acid;methyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC.O=C(O)C1CCCCC1.
What is the InChIKey of cyclohexanecarboxylic acid;methyl 2,2-dimethylbutanoate?
The InChIKey is XORJFBDQKGKZNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2.C7H14O2/c8-7(9)6-4-2-1-3-5-6;1-5-7(2,3)6(8)9-4/h6H,1-5H2,(H,8,9);5H2,1-4H3.
What are the key properties of cyclohexanecarboxylic acid;methyl 2,2-dimethylbutanoate?
cyclohexanecarboxylic acid;methyl 2,2-dimethylbutanoate has a molecular weight of 258.36 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexanecarboxylic acid;methyl 2,2-dimethylbutanoate is sourced from PubChem (CID 91357031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).