[6-(5-methyl-2-propan-2-ylcyclohexyl)oxyoxan-2-yl]methyl acetate

C18H32O4 — CID 19882877

IUPAC[6-(5-methyl-2-propan-2-ylcyclohexyl)oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OCC1CCCC(OC2CC(C)CCC2C(C)C)O1
InChIInChI=1S/C18H32O4/c1-12(2)16-9-8-13(3)10-17(16)22-18-7-5-6-15(21-18)11-20-14(4)19/h12-13,15-18H,5-11H2,1-4H3
InChIKeyHPHVBTMFZULIIS-UHFFFAOYSA-N
MW312.45 g/mol
LogP3.92
Rot. Bonds5

About [6-(5-methyl-2-propan-2-ylcyclohexyl)oxyoxan-2-yl]methyl acetate

[6-(5-methyl-2-propan-2-ylcyclohexyl)oxyoxan-2-yl]methyl acetate (PubChem CID 19882877) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is [6-(5-methyl-2-propan-2-ylcyclohexyl)oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[6-(5-methyl-2-propan-2-ylcyclohexyl)oxyoxan-2-yl]methyl acetate
PubChem CID19882877
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Name[6-(5-methyl-2-propan-2-ylcyclohexyl)oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OCC1CCCC(OC2CC(C)CCC2C(C)C)O1
InChIInChI=1S/C18H32O4/c1-12(2)16-9-8-13(3)10-17(16)22-18-7-5-6-15(21-18)11-20-14(4)19/h12-13,15-18H,5-11H2,1-4H3
InChIKeyHPHVBTMFZULIIS-UHFFFAOYSA-N
XLogP3.92
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R,3R,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxan-2-yl]methyl acetate
CID 124835775
(1S,2R,4R)-4-methyl-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-propan-2-ylcyclohexane
CID 142760387
methane;(5-methyl-2-propan-2-ylcyclohexyl) acetate
CID 157342153
ethyl 3-[6-(acetyloxymethyl)oxan-2-yl]oxybutanoate
CID 135130509
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
2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetamide
CID 68536872
[(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
(5-methyl-2-propan-2-ylcyclohexyl) 2-methyl-3-oxobutanoate
CID 156702086
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dihydroxyacetate
CID 51407482
1-O-(5-methyl-2-propan-2-ylcyclohexyl) 4-O-[(5R)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate
CID 70248919

Frequently Asked Questions

What is the IUPAC name of [6-(5-methyl-2-propan-2-ylcyclohexyl)oxyoxan-2-yl]methyl acetate?
The IUPAC name of [6-(5-methyl-2-propan-2-ylcyclohexyl)oxyoxan-2-yl]methyl acetate (CID 19882877) is [6-(5-methyl-2-propan-2-ylcyclohexyl)oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [6-(5-methyl-2-propan-2-ylcyclohexyl)oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [6-(5-methyl-2-propan-2-ylcyclohexyl)oxyoxan-2-yl]methyl acetate is CC(=O)OCC1CCCC(OC2CC(C)CCC2C(C)C)O1.
What is the InChIKey of [6-(5-methyl-2-propan-2-ylcyclohexyl)oxyoxan-2-yl]methyl acetate?
The InChIKey is HPHVBTMFZULIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O4/c1-12(2)16-9-8-13(3)10-17(16)22-18-7-5-6-15(21-18)11-20-14(4)19/h12-13,15-18H,5-11H2,1-4H3.
What are the key properties of [6-(5-methyl-2-propan-2-ylcyclohexyl)oxyoxan-2-yl]methyl acetate?
[6-(5-methyl-2-propan-2-ylcyclohexyl)oxyoxan-2-yl]methyl acetate has a molecular weight of 312.45 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(5-methyl-2-propan-2-ylcyclohexyl)oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 19882877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).