(1-methylcyclohex-2-en-1-yl) 2,2,3-trimethylbutanoate

C14H24O2 — CID 21131315

IUPAC(1-methylcyclohex-2-en-1-yl) 2,2,3-trimethylbutanoate
SMILESCC(C)C(C)(C)C(=O)OC1(C)C=CCCC1
InChIInChI=1S/C14H24O2/c1-11(2)13(3,4)12(15)16-14(5)9-7-6-8-10-14/h7,9,11H,6,8,10H2,1-5H3
InChIKeyOMKKNNXXAHJEAV-UHFFFAOYSA-N
MW224.34 g/mol
LogP3.71
Rot. Bonds3

About (1-methylcyclohex-2-en-1-yl) 2,2,3-trimethylbutanoate

(1-methylcyclohex-2-en-1-yl) 2,2,3-trimethylbutanoate (PubChem CID 21131315) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is (1-methylcyclohex-2-en-1-yl) 2,2,3-trimethylbutanoate.

Molecular Properties

Compound Name(1-methylcyclohex-2-en-1-yl) 2,2,3-trimethylbutanoate
PubChem CID21131315
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name(1-methylcyclohex-2-en-1-yl) 2,2,3-trimethylbutanoate
SMILESCC(C)C(C)(C)C(=O)OC1(C)C=CCCC1
InChIInChI=1S/C14H24O2/c1-11(2)13(3,4)12(15)16-14(5)9-7-6-8-10-14/h7,9,11H,6,8,10H2,1-5H3
InChIKeyOMKKNNXXAHJEAV-UHFFFAOYSA-N
XLogP3.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 53.71
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-dimethylbutanoate
CID 58937620
(1-methylcyclohex-2-en-1-yl) (E)-2-methylbut-2-enoate
CID 21131316
(1-ethylcyclopentyl) 2,2,3-trimethylbutanoate
CID 123394961
(3R)-3-methoxy-3-methylcyclohexene
CID 163620954
[1-(2,2,2-trifluoroacetyl)oxycyclohex-2-en-1-yl] 2,2,2-trifluoroacetate
CID 162068165
bis(1-tert-butylcyclohex-2-en-1-yl) carbonate
CID 175202256
(1-methylcyclohex-2-en-1-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 22967748
(1-methylcyclohex-2-en-1-yl) 5-ethenyl-2-hydroxybenzoate
CID 170137242
butan-2-one;3,3-dimethylcyclohexene;2,2-dimethylpropane;methane
CID 158843817
(1-ethenylcyclohex-2-en-1-yl) 2-methylpropanoate
CID 86205503
(1-cyclopropylcyclohex-2-en-1-yl) 2,2-dimethylbutanoate
CID 59815513
tert-butyl [4-(1-methylcyclohex-2-en-1-yl)phenyl] carbonate;tert-butyl [4-(1-methylcyclohexyl)phenyl] carbonate
CID 158452635

Frequently Asked Questions

What is the IUPAC name of (1-methylcyclohex-2-en-1-yl) 2,2,3-trimethylbutanoate?
The IUPAC name of (1-methylcyclohex-2-en-1-yl) 2,2,3-trimethylbutanoate (CID 21131315) is (1-methylcyclohex-2-en-1-yl) 2,2,3-trimethylbutanoate.
What is the SMILES notation for (1-methylcyclohex-2-en-1-yl) 2,2,3-trimethylbutanoate?
The canonical SMILES for (1-methylcyclohex-2-en-1-yl) 2,2,3-trimethylbutanoate is CC(C)C(C)(C)C(=O)OC1(C)C=CCCC1.
What is the InChIKey of (1-methylcyclohex-2-en-1-yl) 2,2,3-trimethylbutanoate?
The InChIKey is OMKKNNXXAHJEAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O2/c1-11(2)13(3,4)12(15)16-14(5)9-7-6-8-10-14/h7,9,11H,6,8,10H2,1-5H3.
What are the key properties of (1-methylcyclohex-2-en-1-yl) 2,2,3-trimethylbutanoate?
(1-methylcyclohex-2-en-1-yl) 2,2,3-trimethylbutanoate has a molecular weight of 224.34 g/mol, XLogP of 3.71, 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) 2,2,3-trimethylbutanoate is sourced from PubChem (CID 21131315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).