2-(1-adamantyl)hexan-2-yl 2,2-dimethylbutanoate;2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate

C41H70O4 — CID 123217123

IUPAC2-(1-adamantyl)hexan-2-yl 2,2-dimethylbutanoate;2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2.CCCCC(C)(OC(=O)C(C)(C)CC)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H38O2.C19H32O2/c1-6-8-9-21(5,24-19(23)20(3,4)7-2)22-13-16-10-17(14-22)12-18(11-16)15-22;1-6-17(2,3)16(20)21-18(4,5)19-10-13-7-14(11-19)9-15(8-13)12-19/h16-18H,6-15H2,1-5H3;13-15H,6-12H2,1-5H3
InChIKeyPWYYARHDWJHIDL-UHFFFAOYSA-N
MW627.01 g/mol
LogP11.09
Rot. Bonds11

About 2-(1-adamantyl)hexan-2-yl 2,2-dimethylbutanoate;2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate

2-(1-adamantyl)hexan-2-yl 2,2-dimethylbutanoate;2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate (PubChem CID 123217123) has the molecular formula C41H70O4 and a molecular weight of 627.01 g/mol. Its IUPAC name is 2-(1-adamantyl)hexan-2-yl 2,2-dimethylbutanoate;2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-(1-adamantyl)hexan-2-yl 2,2-dimethylbutanoate;2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate
PubChem CID123217123
Molecular FormulaC41H70O4
Molecular Weight627.01 g/mol
Exact Mass626.53
IUPAC Name2-(1-adamantyl)hexan-2-yl 2,2-dimethylbutanoate;2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2.CCCCC(C)(OC(=O)C(C)(C)CC)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H38O2.C19H32O2/c1-6-8-9-21(5,24-19(23)20(3,4)7-2)22-13-16-10-17(14-22)12-18(11-16)15-22;1-6-17(2,3)16(20)21-18(4,5)19-10-13-7-14(11-19)9-15(8-13)12-19/h16-18H,6-15H2,1-5H3;13-15H,6-12H2,1-5H3
InChIKeyPWYYARHDWJHIDL-UHFFFAOYSA-N
XLogP11.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.01
LogP ≤ 511.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(1-adamantyl)hexan-2-yl 2,2-dimethylbutanoate;2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate with MolForge

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Related Compounds

2-(1-adamantyl)pentan-2-yl 2,2-dimethylbutanoate
CID 59657146
2-(1-adamantyl)hexan-2-yl 2-methylbutanoate
CID 58927090
2-(1-adamantyl)hexan-2-yl 2,2-dimethylbutanoate;2-(1-adamantyl)hexan-2-yl 2-methylbutanoate;2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-(1-adamantyl)propan-2-yl 2-methylbutanoate;methane;(2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl) 2,2-dimethylbutanoate;2-(3-tricyclo[3.3.1.03,7]nonanyl)propan-2-yl 2,2-dimethylbutanoate;2-(3-tricyclo[3.3.1.03,7]nonanyl)propan-2-yl 2-methylbutanoate
CID 159773659
2-(1-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate
CID 129085447
2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate
CID 158269161
2-(3-carbamoyl-1-adamantyl)propan-2-yl 2,2-dimethylbutanoate
CID 58291387
2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 91176528
2-(1-tetracyclo[5.2.1.03,8.05,8]decanyl)propan-2-yl 2,2-dimethylbutanoate
CID 163601254
[2-[2-(1-adamantyl)propan-2-yloxy]-2-hydroxyethyl] 2,2-dimethylbutanoate
CID 59503074
2-(1-adamantyl)propan-2-yl 2-(hydroxymethyl)-2-methyl-3-oxobutanoate
CID 67302728
ditert-butyl 5-[2-(2,2-dimethylbutanoyloxy)propan-2-yl]adamantane-1,3-dicarboxylate
CID 71176516
1-adamantyl 2,2-dimethylbutanoate;butyl 2,2-dimethylbutanoate
CID 158928757

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)hexan-2-yl 2,2-dimethylbutanoate;2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate?
The IUPAC name of 2-(1-adamantyl)hexan-2-yl 2,2-dimethylbutanoate;2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate (CID 123217123) is 2-(1-adamantyl)hexan-2-yl 2,2-dimethylbutanoate;2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate.
What is the SMILES notation for 2-(1-adamantyl)hexan-2-yl 2,2-dimethylbutanoate;2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate?
The canonical SMILES for 2-(1-adamantyl)hexan-2-yl 2,2-dimethylbutanoate;2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2.CCCCC(C)(OC(=O)C(C)(C)CC)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)hexan-2-yl 2,2-dimethylbutanoate;2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate?
The InChIKey is PWYYARHDWJHIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O2.C19H32O2/c1-6-8-9-21(5,24-19(23)20(3,4)7-2)22-13-16-10-17(14-22)12-18(11-16)15-22;1-6-17(2,3)16(20)21-18(4,5)19-10-13-7-14(11-19)9-15(8-13)12-19/h16-18H,6-15H2,1-5H3;13-15H,6-12H2,1-5H3.
What are the key properties of 2-(1-adamantyl)hexan-2-yl 2,2-dimethylbutanoate;2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate?
2-(1-adamantyl)hexan-2-yl 2,2-dimethylbutanoate;2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate has a molecular weight of 627.01 g/mol, XLogP of 11.09, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)hexan-2-yl 2,2-dimethylbutanoate;2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate is sourced from PubChem (CID 123217123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).