methane;(1-methylcyclohex-3-en-1-yl) 2,2-dimethylbutanoate

C15H30O2 — CID 158051105

IUPACmethane;(1-methylcyclohex-3-en-1-yl) 2,2-dimethylbutanoate
SMILESC.C.CCC(C)(C)C(=O)OC1(C)CC=CCC1
InChIInChI=1S/C13H22O2.2CH4/c1-5-12(2,3)11(14)15-13(4)9-7-6-8-10-13;;/h6-7H,5,8-10H2,1-4H3;2*1H4
InChIKeyFJMNJXWQDBRXNA-UHFFFAOYSA-N
MW242.40 g/mol
LogP4.74
Rot. Bonds3

About methane;(1-methylcyclohex-3-en-1-yl) 2,2-dimethylbutanoate

methane;(1-methylcyclohex-3-en-1-yl) 2,2-dimethylbutanoate (PubChem CID 158051105) has the molecular formula C15H30O2 and a molecular weight of 242.40 g/mol. Its IUPAC name is methane;(1-methylcyclohex-3-en-1-yl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Namemethane;(1-methylcyclohex-3-en-1-yl) 2,2-dimethylbutanoate
PubChem CID158051105
Molecular FormulaC15H30O2
Molecular Weight242.40 g/mol
Exact Mass242.22
IUPAC Namemethane;(1-methylcyclohex-3-en-1-yl) 2,2-dimethylbutanoate
SMILESC.C.CCC(C)(C)C(=O)OC1(C)CC=CCC1
InChIInChI=1S/C13H22O2.2CH4/c1-5-12(2,3)11(14)15-13(4)9-7-6-8-10-13;;/h6-7H,5,8-10H2,1-4H3;2*1H4
InChIKeyFJMNJXWQDBRXNA-UHFFFAOYSA-N
XLogP4.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.40
LogP ≤ 54.74
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

(4-methyl-1,1-dioxothian-4-yl) 2,2-dimethylbutanoate
CID 165070592
(8-methylspiro[4.5]decan-8-yl) 2,2-dimethylbutanoate
CID 59602243
(1-methylcyclohex-2-en-1-yl) 2,2-dimethylbutanoate
CID 58937620
(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-tert-butylcyclopentyl) 2,2-dimethylbutanoate;methane
CID 162048791
(1-chloro-2,2,4,6,6-pentamethylpiperidin-4-yl) 2,2-dimethylbutanoate
CID 122606109
(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate
CID 21049876
(1-methylcyclohexyl) 2,2-dimethylbutanoate;2,2,3,3-tetrafluoropropyl 2,2-dimethylbutanoate
CID 90942057
(1-cyclopropylcyclohex-2-en-1-yl) 2,2-dimethylbutanoate
CID 59815513
methane;[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate
CID 161322097
(1,2,5-trimethyl-2-bicyclo[3.1.0]hexanyl) 2,2-dimethylbutanoate
CID 159484080
(1-tert-butylcyclohexyl) 2,2-dimethylbutanoate
CID 58776795

Frequently Asked Questions

What is the IUPAC name of methane;(1-methylcyclohex-3-en-1-yl) 2,2-dimethylbutanoate?
The IUPAC name of methane;(1-methylcyclohex-3-en-1-yl) 2,2-dimethylbutanoate (CID 158051105) is methane;(1-methylcyclohex-3-en-1-yl) 2,2-dimethylbutanoate.
What is the SMILES notation for methane;(1-methylcyclohex-3-en-1-yl) 2,2-dimethylbutanoate?
The canonical SMILES for methane;(1-methylcyclohex-3-en-1-yl) 2,2-dimethylbutanoate is C.C.CCC(C)(C)C(=O)OC1(C)CC=CCC1.
What is the InChIKey of methane;(1-methylcyclohex-3-en-1-yl) 2,2-dimethylbutanoate?
The InChIKey is FJMNJXWQDBRXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2.2CH4/c1-5-12(2,3)11(14)15-13(4)9-7-6-8-10-13;;/h6-7H,5,8-10H2,1-4H3;2*1H4.
What are the key properties of methane;(1-methylcyclohex-3-en-1-yl) 2,2-dimethylbutanoate?
methane;(1-methylcyclohex-3-en-1-yl) 2,2-dimethylbutanoate has a molecular weight of 242.40 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methane;(1-methylcyclohex-3-en-1-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 158051105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).