1-O-(4-hydroxycyclohexyl) 5-O-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]cyclohexyl] 2-ethyl-2,4,4-trimethylpentanedioate

C28H48O8 — CID 140535498

IUPAC1-O-(4-hydroxycyclohexyl) 5-O-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]cyclohexyl] 2-ethyl-2,4,4-trimethylpentanedioate
SMILESCCC(C)(CC(C)(C)C(=O)OC1CCC(OCC(=O)OC(C)(C)C)CC1)C(=O)OC1CCC(O)CC1
InChIInChI=1S/C28H48O8/c1-8-28(7,25(32)35-21-11-9-19(29)10-12-21)18-27(5,6)24(31)34-22-15-13-20(14-16-22)33-17-23(30)36-26(2,3)4/h19-22,29H,8-18H2,1-7H3
InChIKeyPGWXRQFFMFXUOQ-UHFFFAOYSA-N
MW512.68 g/mol
LogP4.88
Rot. Bonds10

About 1-O-(4-hydroxycyclohexyl) 5-O-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]cyclohexyl] 2-ethyl-2,4,4-trimethylpentanedioate

1-O-(4-hydroxycyclohexyl) 5-O-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]cyclohexyl] 2-ethyl-2,4,4-trimethylpentanedioate (PubChem CID 140535498) has the molecular formula C28H48O8 and a molecular weight of 512.68 g/mol. Its IUPAC name is 1-O-(4-hydroxycyclohexyl) 5-O-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]cyclohexyl] 2-ethyl-2,4,4-trimethylpentanedioate.

Molecular Properties

Compound Name1-O-(4-hydroxycyclohexyl) 5-O-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]cyclohexyl] 2-ethyl-2,4,4-trimethylpentanedioate
PubChem CID140535498
Molecular FormulaC28H48O8
Molecular Weight512.68 g/mol
Exact Mass512.33
IUPAC Name1-O-(4-hydroxycyclohexyl) 5-O-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]cyclohexyl] 2-ethyl-2,4,4-trimethylpentanedioate
SMILESCCC(C)(CC(C)(C)C(=O)OC1CCC(OCC(=O)OC(C)(C)C)CC1)C(=O)OC1CCC(O)CC1
InChIInChI=1S/C28H48O8/c1-8-28(7,25(32)35-21-11-9-19(29)10-12-21)18-27(5,6)24(31)34-22-15-13-20(14-16-22)33-17-23(30)36-26(2,3)4/h19-22,29H,8-18H2,1-7H3
InChIKeyPGWXRQFFMFXUOQ-UHFFFAOYSA-N
XLogP4.88
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.68
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 1-O-(4-hydroxycyclohexyl) 5-O-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]cyclohexyl] 2-ethyl-2,4,4-trimethylpentanedioate with MolForge

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Related Compounds

pentacyclopentyl 1,1,3,5,7,9-hexamethylundecane-1,3,5,7,9-pentacarboxylate
CID 66603061
tert-butyl 2-[(1R)-3-hydroxycyclopentyl]oxyacetate
CID 143503788
1-O,2-O-ditert-butyl 4-O-cyclohexyl 2,4-dimethylhexane-1,2,4-tricarboxylate
CID 22944820
tert-butyl 2-[(1R,3S)-3-hydroxycyclohexyl]oxyacetate
CID 58280201
2-methylbutan-2-yl 2-(3-hydroxycyclopentyl)oxyacetate
CID 70870522
1-O-cyclohexyl 5-O-(2-hydroxyethyl) 2-ethyl-2,4,4-trimethylpentanedioate
CID 54002793
tert-butyl 2-[4-[2-(hydroxyamino)-2-oxoethyl]cyclohexyl]oxyacetate
CID 140638339
tert-butyl 2-cyclopent-3-en-1-yloxyacetate
CID 123892094
tert-butyl 2-[(3R)-pyrrolidin-3-yl]oxyacetate
CID 126620309
1-O-(1-butoxycarbonylpiperidin-4-yl) 5-O-cyclohexyl 4-ethyl-2,2,4-trimethylpentanedioate
CID 129189349
tert-butyl 2-(4-hydroxycyclohexyl)acetate
CID 18919465
(2-cyclopropyloxy-2-oxoethyl) 2,2-dimethylbutanoate
CID 118132262

Frequently Asked Questions

What is the IUPAC name of 1-O-(4-hydroxycyclohexyl) 5-O-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]cyclohexyl] 2-ethyl-2,4,4-trimethylpentanedioate?
The IUPAC name of 1-O-(4-hydroxycyclohexyl) 5-O-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]cyclohexyl] 2-ethyl-2,4,4-trimethylpentanedioate (CID 140535498) is 1-O-(4-hydroxycyclohexyl) 5-O-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]cyclohexyl] 2-ethyl-2,4,4-trimethylpentanedioate.
What is the SMILES notation for 1-O-(4-hydroxycyclohexyl) 5-O-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]cyclohexyl] 2-ethyl-2,4,4-trimethylpentanedioate?
The canonical SMILES for 1-O-(4-hydroxycyclohexyl) 5-O-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]cyclohexyl] 2-ethyl-2,4,4-trimethylpentanedioate is CCC(C)(CC(C)(C)C(=O)OC1CCC(OCC(=O)OC(C)(C)C)CC1)C(=O)OC1CCC(O)CC1.
What is the InChIKey of 1-O-(4-hydroxycyclohexyl) 5-O-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]cyclohexyl] 2-ethyl-2,4,4-trimethylpentanedioate?
The InChIKey is PGWXRQFFMFXUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48O8/c1-8-28(7,25(32)35-21-11-9-19(29)10-12-21)18-27(5,6)24(31)34-22-15-13-20(14-16-22)33-17-23(30)36-26(2,3)4/h19-22,29H,8-18H2,1-7H3.
What are the key properties of 1-O-(4-hydroxycyclohexyl) 5-O-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]cyclohexyl] 2-ethyl-2,4,4-trimethylpentanedioate?
1-O-(4-hydroxycyclohexyl) 5-O-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]cyclohexyl] 2-ethyl-2,4,4-trimethylpentanedioate has a molecular weight of 512.68 g/mol, XLogP of 4.88, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(4-hydroxycyclohexyl) 5-O-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]cyclohexyl] 2-ethyl-2,4,4-trimethylpentanedioate is sourced from PubChem (CID 140535498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).