2-[1-[5-ethyl-2-[(2-methylpropan-2-yl)oxy]cyclohexyl]oxy-2-methyl-1-oxopropan-2-yl]oxypropyl 2-(3-hydroxycyclohexyl)oxy-2-methylpropanoate

C29H52O8 — CID 138725933

IUPAC2-[1-[5-ethyl-2-[(2-methylpropan-2-yl)oxy]cyclohexyl]oxy-2-methyl-1-oxopropan-2-yl]oxypropyl 2-(3-hydroxycyclohexyl)oxy-2-methylpropanoate
SMILESCCC1CCC(OC(C)(C)C)C(OC(=O)C(C)(C)OC(C)COC(=O)C(C)(C)OC2CCCC(O)C2)C1
InChIInChI=1S/C29H52O8/c1-10-20-14-15-23(37-27(3,4)5)24(16-20)34-26(32)29(8,9)35-19(2)18-33-25(31)28(6,7)36-22-13-11-12-21(30)17-22/h19-24,30H,10-18H2,1-9H3
InChIKeyYPBSVBRKORJBTD-UHFFFAOYSA-N
MW528.73 g/mol
LogP5.12
Rot. Bonds11

About 2-[1-[5-ethyl-2-[(2-methylpropan-2-yl)oxy]cyclohexyl]oxy-2-methyl-1-oxopropan-2-yl]oxypropyl 2-(3-hydroxycyclohexyl)oxy-2-methylpropanoate

2-[1-[5-ethyl-2-[(2-methylpropan-2-yl)oxy]cyclohexyl]oxy-2-methyl-1-oxopropan-2-yl]oxypropyl 2-(3-hydroxycyclohexyl)oxy-2-methylpropanoate (PubChem CID 138725933) has the molecular formula C29H52O8 and a molecular weight of 528.73 g/mol. Its IUPAC name is 2-[1-[5-ethyl-2-[(2-methylpropan-2-yl)oxy]cyclohexyl]oxy-2-methyl-1-oxopropan-2-yl]oxypropyl 2-(3-hydroxycyclohexyl)oxy-2-methylpropanoate.

Molecular Properties

Compound Name2-[1-[5-ethyl-2-[(2-methylpropan-2-yl)oxy]cyclohexyl]oxy-2-methyl-1-oxopropan-2-yl]oxypropyl 2-(3-hydroxycyclohexyl)oxy-2-methylpropanoate
PubChem CID138725933
Molecular FormulaC29H52O8
Molecular Weight528.73 g/mol
Exact Mass528.37
IUPAC Name2-[1-[5-ethyl-2-[(2-methylpropan-2-yl)oxy]cyclohexyl]oxy-2-methyl-1-oxopropan-2-yl]oxypropyl 2-(3-hydroxycyclohexyl)oxy-2-methylpropanoate
SMILESCCC1CCC(OC(C)(C)C)C(OC(=O)C(C)(C)OC(C)COC(=O)C(C)(C)OC2CCCC(O)C2)C1
InChIInChI=1S/C29H52O8/c1-10-20-14-15-23(37-27(3,4)5)24(16-20)34-26(32)29(8,9)35-19(2)18-33-25(31)28(6,7)36-22-13-11-12-21(30)17-22/h19-24,30H,10-18H2,1-9H3
InChIKeyYPBSVBRKORJBTD-UHFFFAOYSA-N
XLogP5.12
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.73
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[1-[5-ethyl-2-[(2-methylpropan-2-yl)oxy]cyclohexyl]oxy-2-methyl-1-oxopropan-2-yl]oxypropyl 2-(3-hydroxycyclohexyl)oxy-2-methylpropanoate with MolForge

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Launch Full Analysis

Related Compounds

(3-ethylcyclohexyl) (2R)-2-aminopropanoate
CID 78967083
[2-[(2-methylpropan-2-yl)oxy]cyclopentyl] 2,2-dimethylpropanoate
CID 118593263
2-[2-methyl-1-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-1-oxopropan-2-yl]oxypropyl 2,2-dimethylbutanoate
CID 88875867
1-(3-ethylcyclohexyl)oxy-3-methylbutan-2-one
CID 79396137
(3-hydroxycyclohexyl) 3,3,3-trifluoro-2,2-dimethylpropanoate
CID 59602439
4-(3-ethylcyclohexyl)oxy-2-methyl-2-(propylamino)pentanamide
CID 64719823
tert-butyl 2-[(1R,3S)-3-hydroxycyclohexyl]oxyacetate
CID 58280201
[4-[2-[4-[(2-methylpropan-2-yl)oxy]cyclohexyl]propan-2-yl]cyclohexyl] 3-[[3-(2,3-dimethylbutanoyloxymethyl)cyclohexyl]methoxy]-2,2,3-trimethylbutanoate
CID 123875162
(4-ethyl-2-prop-2-enoyloxycyclohexyl) prop-2-enoate
CID 173227335
1-ethyl-3-[(2-methylpropan-2-yl)oxy]cyclobutane
CID 90210270
trans-(1S,3S)-1-ethyl-3-propan-2-yloxycyclohexane
CID 177191810
(3-ethylcyclohexyl) 5-aminohexanoate
CID 82847639

Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-ethyl-2-[(2-methylpropan-2-yl)oxy]cyclohexyl]oxy-2-methyl-1-oxopropan-2-yl]oxypropyl 2-(3-hydroxycyclohexyl)oxy-2-methylpropanoate?
The IUPAC name of 2-[1-[5-ethyl-2-[(2-methylpropan-2-yl)oxy]cyclohexyl]oxy-2-methyl-1-oxopropan-2-yl]oxypropyl 2-(3-hydroxycyclohexyl)oxy-2-methylpropanoate (CID 138725933) is 2-[1-[5-ethyl-2-[(2-methylpropan-2-yl)oxy]cyclohexyl]oxy-2-methyl-1-oxopropan-2-yl]oxypropyl 2-(3-hydroxycyclohexyl)oxy-2-methylpropanoate.
What is the SMILES notation for 2-[1-[5-ethyl-2-[(2-methylpropan-2-yl)oxy]cyclohexyl]oxy-2-methyl-1-oxopropan-2-yl]oxypropyl 2-(3-hydroxycyclohexyl)oxy-2-methylpropanoate?
The canonical SMILES for 2-[1-[5-ethyl-2-[(2-methylpropan-2-yl)oxy]cyclohexyl]oxy-2-methyl-1-oxopropan-2-yl]oxypropyl 2-(3-hydroxycyclohexyl)oxy-2-methylpropanoate is CCC1CCC(OC(C)(C)C)C(OC(=O)C(C)(C)OC(C)COC(=O)C(C)(C)OC2CCCC(O)C2)C1.
What is the InChIKey of 2-[1-[5-ethyl-2-[(2-methylpropan-2-yl)oxy]cyclohexyl]oxy-2-methyl-1-oxopropan-2-yl]oxypropyl 2-(3-hydroxycyclohexyl)oxy-2-methylpropanoate?
The InChIKey is YPBSVBRKORJBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H52O8/c1-10-20-14-15-23(37-27(3,4)5)24(16-20)34-26(32)29(8,9)35-19(2)18-33-25(31)28(6,7)36-22-13-11-12-21(30)17-22/h19-24,30H,10-18H2,1-9H3.
What are the key properties of 2-[1-[5-ethyl-2-[(2-methylpropan-2-yl)oxy]cyclohexyl]oxy-2-methyl-1-oxopropan-2-yl]oxypropyl 2-(3-hydroxycyclohexyl)oxy-2-methylpropanoate?
2-[1-[5-ethyl-2-[(2-methylpropan-2-yl)oxy]cyclohexyl]oxy-2-methyl-1-oxopropan-2-yl]oxypropyl 2-(3-hydroxycyclohexyl)oxy-2-methylpropanoate has a molecular weight of 528.73 g/mol, XLogP of 5.12, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-ethyl-2-[(2-methylpropan-2-yl)oxy]cyclohexyl]oxy-2-methyl-1-oxopropan-2-yl]oxypropyl 2-(3-hydroxycyclohexyl)oxy-2-methylpropanoate is sourced from PubChem (CID 138725933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).