2-O-[2-[2-(1-adamantyl)propan-2-yloxy]-2-oxoethyl] 1-O-[2-(2,3,3-trimethyl-2-propan-2-ylbutoxy)ethyl] cyclohexane-1,2-dicarboxylate

C35H58O7 — CID 91574979

IUPAC2-O-[2-[2-(1-adamantyl)propan-2-yloxy]-2-oxoethyl] 1-O-[2-(2,3,3-trimethyl-2-propan-2-ylbutoxy)ethyl] cyclohexane-1,2-dicarboxylate
SMILESCC(C)C(C)(COCCOC(=O)C1CCCCC1C(=O)OCC(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2)C(C)(C)C
InChIInChI=1S/C35H58O7/c1-23(2)34(8,32(3,4)5)22-39-13-14-40-30(37)27-11-9-10-12-28(27)31(38)41-21-29(36)42-33(6,7)35-18-24-15-25(19-35)17-26(16-24)20-35/h23-28H,9-22H2,1-8H3
InChIKeyNYHCPRWBCVRULB-UHFFFAOYSA-N
MW590.84 g/mol
LogP7.14
Rot. Bonds12

About 2-O-[2-[2-(1-adamantyl)propan-2-yloxy]-2-oxoethyl] 1-O-[2-(2,3,3-trimethyl-2-propan-2-ylbutoxy)ethyl] cyclohexane-1,2-dicarboxylate

2-O-[2-[2-(1-adamantyl)propan-2-yloxy]-2-oxoethyl] 1-O-[2-(2,3,3-trimethyl-2-propan-2-ylbutoxy)ethyl] cyclohexane-1,2-dicarboxylate (PubChem CID 91574979) has the molecular formula C35H58O7 and a molecular weight of 590.84 g/mol. Its IUPAC name is 2-O-[2-[2-(1-adamantyl)propan-2-yloxy]-2-oxoethyl] 1-O-[2-(2,3,3-trimethyl-2-propan-2-ylbutoxy)ethyl] cyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-[2-[2-(1-adamantyl)propan-2-yloxy]-2-oxoethyl] 1-O-[2-(2,3,3-trimethyl-2-propan-2-ylbutoxy)ethyl] cyclohexane-1,2-dicarboxylate
PubChem CID91574979
Molecular FormulaC35H58O7
Molecular Weight590.84 g/mol
Exact Mass590.42
IUPAC Name2-O-[2-[2-(1-adamantyl)propan-2-yloxy]-2-oxoethyl] 1-O-[2-(2,3,3-trimethyl-2-propan-2-ylbutoxy)ethyl] cyclohexane-1,2-dicarboxylate
SMILESCC(C)C(C)(COCCOC(=O)C1CCCCC1C(=O)OCC(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2)C(C)(C)C
InChIInChI=1S/C35H58O7/c1-23(2)34(8,32(3,4)5)22-39-13-14-40-30(37)27-11-9-10-12-28(27)31(38)41-21-29(36)42-33(6,7)35-18-24-15-25(19-35)17-26(16-24)20-35/h23-28H,9-22H2,1-8H3
InChIKeyNYHCPRWBCVRULB-UHFFFAOYSA-N
XLogP7.14
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.84
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-O-[2-[2-(1-adamantyl)propan-2-yloxy]-2-oxoethyl] 1-O-[2-(2,3,3-trimethyl-2-propan-2-ylbutoxy)ethyl] cyclohexane-1,2-dicarboxylate with MolForge

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Related Compounds

2-(1-adamantyl)propan-2-yl 2-methylbutanoate
CID 22964827
[2-[2-(1-adamantyl)butan-2-yloxy]-2-oxoethyl] 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 172740892
3-[2-(1-adamantyl)propan-2-yloxy]-2-methyl-3-oxopropanoic acid
CID 170442801
[2-[2-[2-(1-adamantyl)propan-2-yloxy]ethoxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 58106017
cis-bis(3,5,5-trimethylhexyl) (1S,2R)-cyclohexane-1,2-dicarboxylate
CID 139841222
2-(1-adamantyl)propan-2-yl methyl carbonate
CID 118343727
2-(1-adamantyl)propan-2-yl (2S)-pyrrolidine-2-carboxylate
CID 10924276
2-(1-adamantyl)propan-2-yl 2-tert-butyl-2,4-dimethylpentanoate
CID 123331394
2-O-[2-[2-(1-adamantyl)propan-2-yloxy]-2-oxoethyl] 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] cyclohexane-1,2-dicarboxylate;(1-ethylcyclohexyl) 3-butan-2-ylbenzoate;(1-ethylcyclopentyl) 4-(1,1,1-trifluoro-2-methylbutan-2-yl)benzoate;(1-methylcyclohexyl) 3-butan-2-ylbenzoate;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-butan-2-ylbenzoate
CID 157133193
2-(1-adamantyl)butan-2-yl 2-iodobutanoate
CID 134565470
2-O-tert-butyl 1-O-(2-hydroxyethyl) cyclohexane-1,2-dicarboxylate
CID 66983618
2-O-(2-ethoxyethyl) 1-O-methyl cyclohexane-1,2-dicarboxylate
CID 147126734

Frequently Asked Questions

What is the IUPAC name of 2-O-[2-[2-(1-adamantyl)propan-2-yloxy]-2-oxoethyl] 1-O-[2-(2,3,3-trimethyl-2-propan-2-ylbutoxy)ethyl] cyclohexane-1,2-dicarboxylate?
The IUPAC name of 2-O-[2-[2-(1-adamantyl)propan-2-yloxy]-2-oxoethyl] 1-O-[2-(2,3,3-trimethyl-2-propan-2-ylbutoxy)ethyl] cyclohexane-1,2-dicarboxylate (CID 91574979) is 2-O-[2-[2-(1-adamantyl)propan-2-yloxy]-2-oxoethyl] 1-O-[2-(2,3,3-trimethyl-2-propan-2-ylbutoxy)ethyl] cyclohexane-1,2-dicarboxylate.
What is the SMILES notation for 2-O-[2-[2-(1-adamantyl)propan-2-yloxy]-2-oxoethyl] 1-O-[2-(2,3,3-trimethyl-2-propan-2-ylbutoxy)ethyl] cyclohexane-1,2-dicarboxylate?
The canonical SMILES for 2-O-[2-[2-(1-adamantyl)propan-2-yloxy]-2-oxoethyl] 1-O-[2-(2,3,3-trimethyl-2-propan-2-ylbutoxy)ethyl] cyclohexane-1,2-dicarboxylate is CC(C)C(C)(COCCOC(=O)C1CCCCC1C(=O)OCC(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2)C(C)(C)C.
What is the InChIKey of 2-O-[2-[2-(1-adamantyl)propan-2-yloxy]-2-oxoethyl] 1-O-[2-(2,3,3-trimethyl-2-propan-2-ylbutoxy)ethyl] cyclohexane-1,2-dicarboxylate?
The InChIKey is NYHCPRWBCVRULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H58O7/c1-23(2)34(8,32(3,4)5)22-39-13-14-40-30(37)27-11-9-10-12-28(27)31(38)41-21-29(36)42-33(6,7)35-18-24-15-25(19-35)17-26(16-24)20-35/h23-28H,9-22H2,1-8H3.
What are the key properties of 2-O-[2-[2-(1-adamantyl)propan-2-yloxy]-2-oxoethyl] 1-O-[2-(2,3,3-trimethyl-2-propan-2-ylbutoxy)ethyl] cyclohexane-1,2-dicarboxylate?
2-O-[2-[2-(1-adamantyl)propan-2-yloxy]-2-oxoethyl] 1-O-[2-(2,3,3-trimethyl-2-propan-2-ylbutoxy)ethyl] cyclohexane-1,2-dicarboxylate has a molecular weight of 590.84 g/mol, XLogP of 7.14, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[2-[2-(1-adamantyl)propan-2-yloxy]-2-oxoethyl] 1-O-[2-(2,3,3-trimethyl-2-propan-2-ylbutoxy)ethyl] cyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 91574979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).