(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-oxoethyl] 2,2-dimethylbutanoate

C37H56O8 — CID 159166772

IUPAC(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-oxoethyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OCC(=O)c1ccc(OC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H26O6.C18H30O2/c1-7-19(5,6)16(21)23-12-15(20)13-8-10-14(11-9-13)24-17(22)25-18(2,3)4;1-5-17(3,4)16(19)20-18(6-2)14-8-12-7-13(10-14)11-15(18)9-12/h8-11H,7,12H2,1-6H3;12-15H,5-11H2,1-4H3
InChIKeyKLEBNXZHRWUJSU-UHFFFAOYSA-N
MW628.85 g/mol
LogP8.73
Rot. Bonds10

About (2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-oxoethyl] 2,2-dimethylbutanoate

(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-oxoethyl] 2,2-dimethylbutanoate (PubChem CID 159166772) has the molecular formula C37H56O8 and a molecular weight of 628.85 g/mol. Its IUPAC name is (2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-oxoethyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-oxoethyl] 2,2-dimethylbutanoate
PubChem CID159166772
Molecular FormulaC37H56O8
Molecular Weight628.85 g/mol
Exact Mass628.40
IUPAC Name(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-oxoethyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OCC(=O)c1ccc(OC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H26O6.C18H30O2/c1-7-19(5,6)16(21)23-12-15(20)13-8-10-14(11-9-13)24-17(22)25-18(2,3)4;1-5-17(3,4)16(19)20-18(6-2)14-8-12-7-13(10-14)11-15(18)9-12/h8-11H,7,12H2,1-6H3;12-15H,5-11H2,1-4H3
InChIKeyKLEBNXZHRWUJSU-UHFFFAOYSA-N
XLogP8.73
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.85
LogP ≤ 58.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2-methylbutanoate
CID 91114231
[3-[2-(4-hydroxyphenyl)-2-oxoethoxy]-1-adamantyl] 2-methylprop-2-enoate;[3-[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-oxoethoxy]-1-adamantyl] 2-methylprop-2-enoate
CID 158198671
7-[(2-ethyl-2-adamantyl)oxycarbonyl]-2,2,4,7-tetramethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]nonanoic acid
CID 59945044
tert-butyl 4-(2,2-dimethylbutanoyloxy)benzoate
CID 20771677
(2-ethyl-2-adamantyl) 2-fluoro-2-methylbutanoate
CID 58823640
(2-ethyl-2-adamantyl) 2-cyano-2-methylbutanoate
CID 58823488
(2-ethyl-5-methyl-2-adamantyl) 2,2-dimethylbutanoate
CID 67473183
[2-(3-methoxypropyl)-2-adamantyl] 2,2-dimethylbutanoate
CID 23528275
(2-ethyl-2-adamantyl)methyl 2,2-dimethylbutanoate
CID 20756315
(2-butan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2-methylbutanoate
CID 90825098
2-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]ethyl 2,2-dimethylbutanoate;methane;2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]ethyl 2,2-dimethylbutanoate
CID 158916916
[2-[(2-cyclopentyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate
CID 67473178

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-oxoethyl] 2,2-dimethylbutanoate?
The IUPAC name of (2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-oxoethyl] 2,2-dimethylbutanoate (CID 159166772) is (2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-oxoethyl] 2,2-dimethylbutanoate.
What is the SMILES notation for (2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-oxoethyl] 2,2-dimethylbutanoate?
The canonical SMILES for (2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-oxoethyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OCC(=O)c1ccc(OC(=O)OC(C)(C)C)cc1.
What is the InChIKey of (2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-oxoethyl] 2,2-dimethylbutanoate?
The InChIKey is KLEBNXZHRWUJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O6.C18H30O2/c1-7-19(5,6)16(21)23-12-15(20)13-8-10-14(11-9-13)24-17(22)25-18(2,3)4;1-5-17(3,4)16(19)20-18(6-2)14-8-12-7-13(10-14)11-15(18)9-12/h8-11H,7,12H2,1-6H3;12-15H,5-11H2,1-4H3.
What are the key properties of (2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-oxoethyl] 2,2-dimethylbutanoate?
(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-oxoethyl] 2,2-dimethylbutanoate has a molecular weight of 628.85 g/mol, XLogP of 8.73, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-oxoethyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 159166772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).