4-O-[3-(1-ethoxyethoxycarbonyl)-1-adamantyl] 1-O-(1-ethoxyethyl) 2,3-dimethylbutanedioate

C25H40O8 — CID 22090270

IUPAC4-O-[3-(1-ethoxyethoxycarbonyl)-1-adamantyl] 1-O-(1-ethoxyethyl) 2,3-dimethylbutanedioate
SMILESCCOC(C)OC(=O)C(C)C(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(C)OCC)(C3)C2
InChIInChI=1S/C25H40O8/c1-7-29-17(5)31-21(26)15(3)16(4)22(27)33-25-12-19-9-20(13-25)11-24(10-19,14-25)23(28)32-18(6)30-8-2/h15-20H,7-14H2,1-6H3
InChIKeyJZROKWMXMJLKIV-UHFFFAOYSA-N
MW468.59 g/mol
LogP3.99
Rot. Bonds11

About 4-O-[3-(1-ethoxyethoxycarbonyl)-1-adamantyl] 1-O-(1-ethoxyethyl) 2,3-dimethylbutanedioate

4-O-[3-(1-ethoxyethoxycarbonyl)-1-adamantyl] 1-O-(1-ethoxyethyl) 2,3-dimethylbutanedioate (PubChem CID 22090270) has the molecular formula C25H40O8 and a molecular weight of 468.59 g/mol. Its IUPAC name is 4-O-[3-(1-ethoxyethoxycarbonyl)-1-adamantyl] 1-O-(1-ethoxyethyl) 2,3-dimethylbutanedioate.

Molecular Properties

Compound Name4-O-[3-(1-ethoxyethoxycarbonyl)-1-adamantyl] 1-O-(1-ethoxyethyl) 2,3-dimethylbutanedioate
PubChem CID22090270
Molecular FormulaC25H40O8
Molecular Weight468.59 g/mol
Exact Mass468.27
IUPAC Name4-O-[3-(1-ethoxyethoxycarbonyl)-1-adamantyl] 1-O-(1-ethoxyethyl) 2,3-dimethylbutanedioate
SMILESCCOC(C)OC(=O)C(C)C(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(C)OCC)(C3)C2
InChIInChI=1S/C25H40O8/c1-7-29-17(5)31-21(26)15(3)16(4)22(27)33-25-12-19-9-20(13-25)11-24(10-19,14-25)23(28)32-18(6)30-8-2/h15-20H,7-14H2,1-6H3
InChIKeyJZROKWMXMJLKIV-UHFFFAOYSA-N
XLogP3.99
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.59
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-ethoxyethyl 3-acetyloxyadamantane-1-carboxylate
CID 22895666
1-ethoxyethyl 3-hydroxyadamantane-1-carboxylate
CID 22895668
1-(1-adamantylmethoxy)ethyl 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate
CID 89089934
1-(1-adamantyloxy)ethyl 3-(2,2-difluorobutanoyloxy)adamantane-1-carboxylate
CID 89089903
1-O-(1-adamantyl) 4-O-(1-methoxyethyl) 2,3-dimethylbutanedioate
CID 54181977
[3,3-dimethyl-1-(2-methylpropoxy)butyl] 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate
CID 118100481
methoxymethyl 3-acetyloxyadamantane-1-carboxylate
CID 118344723
3-(3-acetyloxyadamantane-1-carbonyl)oxy-2,2-difluoro-4-methylpentanoate
CID 164747312
(3-propan-2-yloxycarbonyl-1-adamantyl) 5-amino-1,2-oxazole-3-carboxylate
CID 154699189
ethyl 3-methyladamantane-1-carboxylate
CID 91035381
[(1R)-1-acetyloxyethyl] adamantane-1-carboxylate
CID 137488462
(3-hydroxy-1-tricyclo[3.3.1.03,7]nonanyl) 2-methylbutanoate
CID 148916900

Frequently Asked Questions

What is the IUPAC name of 4-O-[3-(1-ethoxyethoxycarbonyl)-1-adamantyl] 1-O-(1-ethoxyethyl) 2,3-dimethylbutanedioate?
The IUPAC name of 4-O-[3-(1-ethoxyethoxycarbonyl)-1-adamantyl] 1-O-(1-ethoxyethyl) 2,3-dimethylbutanedioate (CID 22090270) is 4-O-[3-(1-ethoxyethoxycarbonyl)-1-adamantyl] 1-O-(1-ethoxyethyl) 2,3-dimethylbutanedioate.
What is the SMILES notation for 4-O-[3-(1-ethoxyethoxycarbonyl)-1-adamantyl] 1-O-(1-ethoxyethyl) 2,3-dimethylbutanedioate?
The canonical SMILES for 4-O-[3-(1-ethoxyethoxycarbonyl)-1-adamantyl] 1-O-(1-ethoxyethyl) 2,3-dimethylbutanedioate is CCOC(C)OC(=O)C(C)C(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(C)OCC)(C3)C2.
What is the InChIKey of 4-O-[3-(1-ethoxyethoxycarbonyl)-1-adamantyl] 1-O-(1-ethoxyethyl) 2,3-dimethylbutanedioate?
The InChIKey is JZROKWMXMJLKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O8/c1-7-29-17(5)31-21(26)15(3)16(4)22(27)33-25-12-19-9-20(13-25)11-24(10-19,14-25)23(28)32-18(6)30-8-2/h15-20H,7-14H2,1-6H3.
What are the key properties of 4-O-[3-(1-ethoxyethoxycarbonyl)-1-adamantyl] 1-O-(1-ethoxyethyl) 2,3-dimethylbutanedioate?
4-O-[3-(1-ethoxyethoxycarbonyl)-1-adamantyl] 1-O-(1-ethoxyethyl) 2,3-dimethylbutanedioate has a molecular weight of 468.59 g/mol, XLogP of 3.99, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[3-(1-ethoxyethoxycarbonyl)-1-adamantyl] 1-O-(1-ethoxyethyl) 2,3-dimethylbutanedioate is sourced from PubChem (CID 22090270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).