(1-methylcyclohex-2-en-1-yl) 2,2-dimethylbutanoate

C13H22O2 — CID 58937620

IUPAC(1-methylcyclohex-2-en-1-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(C)C=CCCC1
InChIInChI=1S/C13H22O2/c1-5-12(2,3)11(14)15-13(4)9-7-6-8-10-13/h7,9H,5-6,8,10H2,1-4H3
InChIKeyFQIHSZSAFYAZBT-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.46
Rot. Bonds3

About (1-methylcyclohex-2-en-1-yl) 2,2-dimethylbutanoate

(1-methylcyclohex-2-en-1-yl) 2,2-dimethylbutanoate (PubChem CID 58937620) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is (1-methylcyclohex-2-en-1-yl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(1-methylcyclohex-2-en-1-yl) 2,2-dimethylbutanoate
PubChem CID58937620
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name(1-methylcyclohex-2-en-1-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(C)C=CCCC1
InChIInChI=1S/C13H22O2/c1-5-12(2,3)11(14)15-13(4)9-7-6-8-10-13/h7,9H,5-6,8,10H2,1-4H3
InChIKeyFQIHSZSAFYAZBT-UHFFFAOYSA-N
XLogP3.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1-methylcyclohex-2-en-1-yl) 2,2,3-trimethylbutanoate
CID 21131315
(1-cyclopropylcyclohex-2-en-1-yl) 2,2-dimethylbutanoate
CID 59815513
methane;(1-methylcyclohex-3-en-1-yl) 2,2-dimethylbutanoate
CID 158051105
(1-methylcyclohex-2-en-1-yl) (E)-2-methylbut-2-enoate
CID 21131316
(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate
CID 21049876
(8-methylspiro[4.5]decan-8-yl) 2,2-dimethylbutanoate
CID 59602243
[1-(3-ethylpentan-3-yl)cyclopentyl] 2,2-dimethylbutanoate
CID 134352495
(1-tert-butylcyclohexyl) 2,2-dimethylbutanoate
CID 58776795
(1-tert-butylcyclopentyl) 2,2-dimethylbutanoate;methane
CID 162048791
(1-cyclohexylcyclopentyl) 2,2-dimethylbutanoate;(1-ethylcyclopent-2-en-1-yl) 2,2-dimethylbutanoate
CID 91140508
butan-2-one;3,3-dimethylcyclohexene;2,2-dimethylpropane;methane
CID 158843817
(1-ethenylcyclopentyl) 2,2-dimethylbutanoate
CID 121402444

Frequently Asked Questions

What is the IUPAC name of (1-methylcyclohex-2-en-1-yl) 2,2-dimethylbutanoate?
The IUPAC name of (1-methylcyclohex-2-en-1-yl) 2,2-dimethylbutanoate (CID 58937620) is (1-methylcyclohex-2-en-1-yl) 2,2-dimethylbutanoate.
What is the SMILES notation for (1-methylcyclohex-2-en-1-yl) 2,2-dimethylbutanoate?
The canonical SMILES for (1-methylcyclohex-2-en-1-yl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1(C)C=CCCC1.
What is the InChIKey of (1-methylcyclohex-2-en-1-yl) 2,2-dimethylbutanoate?
The InChIKey is FQIHSZSAFYAZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-5-12(2,3)11(14)15-13(4)9-7-6-8-10-13/h7,9H,5-6,8,10H2,1-4H3.
What are the key properties of (1-methylcyclohex-2-en-1-yl) 2,2-dimethylbutanoate?
(1-methylcyclohex-2-en-1-yl) 2,2-dimethylbutanoate has a molecular weight of 210.32 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclohex-2-en-1-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 58937620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).