[3,3-dimethyl-1-(2-methylpropoxy)butyl] 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate

C27H46O5 — CID 118100481

IUPAC[3,3-dimethyl-1-(2-methylpropoxy)butyl] 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate
SMILESCCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CC(C)(C)C)OCC(C)C)(C3)C2
InChIInChI=1S/C27H46O5/c1-9-25(7,8)22(28)32-27-13-19-10-20(14-27)12-26(11-19,17-27)23(29)31-21(15-24(4,5)6)30-16-18(2)3/h18-21H,9-17H2,1-8H3
InChIKeyGGSJVJWLGSSLIM-UHFFFAOYSA-N
MW450.66 g/mol
LogP6.28
Rot. Bonds9

About [3,3-dimethyl-1-(2-methylpropoxy)butyl] 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate

[3,3-dimethyl-1-(2-methylpropoxy)butyl] 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate (PubChem CID 118100481) has the molecular formula C27H46O5 and a molecular weight of 450.66 g/mol. Its IUPAC name is [3,3-dimethyl-1-(2-methylpropoxy)butyl] 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate.

Molecular Properties

Compound Name[3,3-dimethyl-1-(2-methylpropoxy)butyl] 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate
PubChem CID118100481
Molecular FormulaC27H46O5
Molecular Weight450.66 g/mol
Exact Mass450.33
IUPAC Name[3,3-dimethyl-1-(2-methylpropoxy)butyl] 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate
SMILESCCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CC(C)(C)C)OCC(C)C)(C3)C2
InChIInChI=1S/C27H46O5/c1-9-25(7,8)22(28)32-27-13-19-10-20(14-27)12-26(11-19,17-27)23(29)31-21(15-24(4,5)6)30-16-18(2)3/h18-21H,9-17H2,1-8H3
InChIKeyGGSJVJWLGSSLIM-UHFFFAOYSA-N
XLogP6.28
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.66
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-(4-hydroxyphenyl)-λ3-iodanyl] 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate
CID 154601293
[4,4-difluoro-3-(trifluoromethyl)pentyl] 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate
CID 176774433
1-(1-adamantyloxy)ethyl 3-(2,2-difluorobutanoyloxy)adamantane-1-carboxylate
CID 89089903
3,3,5,5,6,6,6-heptafluorohexyl 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;methane
CID 158469966
1-adamantyl 2,2-dimethylbutanoate;methanol
CID 90799971
1-(1-adamantylmethoxy)ethyl 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate
CID 89089934
1-ethoxyethyl 3-acetyloxyadamantane-1-carboxylate
CID 22895666
4-O-[3-(1-ethoxyethoxycarbonyl)-1-adamantyl] 1-O-(1-ethoxyethyl) 2,3-dimethylbutanedioate
CID 22090270
2,2-dimethylbutanoic acid;(2-oxooxolan-3-yl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate
CID 91553912
[2-[[2,4-dihydroxy-3,5-bis(hydroxymethyl)phenyl]methoxy]-1-phenylethyl] 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate
CID 118042308
[3-(2,2-dimethylbutanoyloxy)-1-adamantyl] pyrrolidine-1-carboxylate
CID 67967638
[3-(2-methylbutan-2-yloxymethyl)-1-adamantyl] 2,2-dimethylbutanoate
CID 70370799

Frequently Asked Questions

What is the IUPAC name of [3,3-dimethyl-1-(2-methylpropoxy)butyl] 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate?
The IUPAC name of [3,3-dimethyl-1-(2-methylpropoxy)butyl] 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate (CID 118100481) is [3,3-dimethyl-1-(2-methylpropoxy)butyl] 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate.
What is the SMILES notation for [3,3-dimethyl-1-(2-methylpropoxy)butyl] 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate?
The canonical SMILES for [3,3-dimethyl-1-(2-methylpropoxy)butyl] 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate is CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CC(C)(C)C)OCC(C)C)(C3)C2.
What is the InChIKey of [3,3-dimethyl-1-(2-methylpropoxy)butyl] 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate?
The InChIKey is GGSJVJWLGSSLIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46O5/c1-9-25(7,8)22(28)32-27-13-19-10-20(14-27)12-26(11-19,17-27)23(29)31-21(15-24(4,5)6)30-16-18(2)3/h18-21H,9-17H2,1-8H3.
What are the key properties of [3,3-dimethyl-1-(2-methylpropoxy)butyl] 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate?
[3,3-dimethyl-1-(2-methylpropoxy)butyl] 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate has a molecular weight of 450.66 g/mol, XLogP of 6.28, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3-dimethyl-1-(2-methylpropoxy)butyl] 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate is sourced from PubChem (CID 118100481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).