methane;(5-methyl-2-propan-2-ylcyclohexyl) acetate

C13H26O2 — CID 157342153

IUPACmethane;(5-methyl-2-propan-2-ylcyclohexyl) acetate
SMILESC.CC(=O)OC1CC(C)CCC1C(C)C
InChIInChI=1S/C12H22O2.CH4/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13;/h8-9,11-12H,5-7H2,1-4H3;1H4
InChIKeyBGNDSXWEDMZPQG-UHFFFAOYSA-N
MW214.35 g/mol
LogP3.65
Rot. Bonds2

About methane;(5-methyl-2-propan-2-ylcyclohexyl) acetate

methane;(5-methyl-2-propan-2-ylcyclohexyl) acetate (PubChem CID 157342153) has the molecular formula C13H26O2 and a molecular weight of 214.35 g/mol. Its IUPAC name is methane;(5-methyl-2-propan-2-ylcyclohexyl) acetate.

Molecular Properties

Compound Namemethane;(5-methyl-2-propan-2-ylcyclohexyl) acetate
PubChem CID157342153
Molecular FormulaC13H26O2
Molecular Weight214.35 g/mol
Exact Mass214.19
IUPAC Namemethane;(5-methyl-2-propan-2-ylcyclohexyl) acetate
SMILESC.CC(=O)OC1CC(C)CCC1C(C)C
InChIInChI=1S/C12H22O2.CH4/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13;/h8-9,11-12H,5-7H2,1-4H3;1H4
InChIKeyBGNDSXWEDMZPQG-UHFFFAOYSA-N
XLogP3.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.35
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonochloridate
CID 13308514
[(2S)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate
CID 90138993
[(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate
CID 90138995
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanedioate
CID 101364051
cis-2-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-O-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2S)-cyclopropane-1,2-dicarboxylate
CID 129460596
(5-methyl-2-propan-2-ylcyclohexyl) 2-methyl-3-oxobutanoate
CID 156702086
1-O-(5-methyl-2-propan-2-ylcyclohexyl) 4-O-[(5R)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate
CID 70248919
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] propanedioate
CID 14226058
bis[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] but-2-ynedioate
CID 11868487
1-O-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-2,3-dihydroxybutanedioate
CID 11887456
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dihydroxyacetate
CID 51407482
1-O-[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate
CID 124925356

Frequently Asked Questions

What is the IUPAC name of methane;(5-methyl-2-propan-2-ylcyclohexyl) acetate?
The IUPAC name of methane;(5-methyl-2-propan-2-ylcyclohexyl) acetate (CID 157342153) is methane;(5-methyl-2-propan-2-ylcyclohexyl) acetate.
What is the SMILES notation for methane;(5-methyl-2-propan-2-ylcyclohexyl) acetate?
The canonical SMILES for methane;(5-methyl-2-propan-2-ylcyclohexyl) acetate is C.CC(=O)OC1CC(C)CCC1C(C)C.
What is the InChIKey of methane;(5-methyl-2-propan-2-ylcyclohexyl) acetate?
The InChIKey is BGNDSXWEDMZPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2.CH4/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13;/h8-9,11-12H,5-7H2,1-4H3;1H4.
What are the key properties of methane;(5-methyl-2-propan-2-ylcyclohexyl) acetate?
methane;(5-methyl-2-propan-2-ylcyclohexyl) acetate has a molecular weight of 214.35 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methane;(5-methyl-2-propan-2-ylcyclohexyl) acetate is sourced from PubChem (CID 157342153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).