1-O-(1-adamantyl) 4-O-(1-methoxyethyl) 2,3-dimethylbutanedioate

C19H30O5 — CID 54181977

IUPAC1-O-(1-adamantyl) 4-O-(1-methoxyethyl) 2,3-dimethylbutanedioate
SMILESCOC(C)OC(=O)C(C)C(C)C(=O)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H30O5/c1-11(17(20)23-13(3)22-4)12(2)18(21)24-19-8-14-5-15(9-19)7-16(6-14)10-19/h11-16H,5-10H2,1-4H3
InChIKeyPCLCLRMHZVJJTC-UHFFFAOYSA-N
MW338.44 g/mol
LogP3.31
Rot. Bonds6

About 1-O-(1-adamantyl) 4-O-(1-methoxyethyl) 2,3-dimethylbutanedioate

1-O-(1-adamantyl) 4-O-(1-methoxyethyl) 2,3-dimethylbutanedioate (PubChem CID 54181977) has the molecular formula C19H30O5 and a molecular weight of 338.44 g/mol. Its IUPAC name is 1-O-(1-adamantyl) 4-O-(1-methoxyethyl) 2,3-dimethylbutanedioate.

Molecular Properties

Compound Name1-O-(1-adamantyl) 4-O-(1-methoxyethyl) 2,3-dimethylbutanedioate
PubChem CID54181977
Molecular FormulaC19H30O5
Molecular Weight338.44 g/mol
Exact Mass338.21
IUPAC Name1-O-(1-adamantyl) 4-O-(1-methoxyethyl) 2,3-dimethylbutanedioate
SMILESCOC(C)OC(=O)C(C)C(C)C(=O)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H30O5/c1-11(17(20)23-13(3)22-4)12(2)18(21)24-19-8-14-5-15(9-19)7-16(6-14)10-19/h11-16H,5-10H2,1-4H3
InChIKeyPCLCLRMHZVJJTC-UHFFFAOYSA-N
XLogP3.31
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.31
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

bis(1-adamantyl) 2,4-dimethyl-3-oxopentanedioate
CID 10972269
4-O-[3-(1-ethoxyethoxycarbonyl)-1-adamantyl] 1-O-(1-ethoxyethyl) 2,3-dimethylbutanedioate
CID 22090270
1-adamantyl 2,2-difluoroacetate
CID 58225853
1-adamantyl 2,4-dimethylpent-2-enoate
CID 68531098
1-O-(1-adamantyl) 4-O-(3-oxocyclohexyl) 2,3-dimethylbutanedioate
CID 22090253
1-adamantyl 4-hydroxy-2-methylpent-2-enoate
CID 174796752
1-adamantyl amino carbonate
CID 69008372
sodium;1-adamantyl acetate;hydride
CID 174617949
1-adamantyl 2-ethyladamantane-2-carboxylate
CID 166021559
1-adamantyl 2-tert-butyl-4,4-dimethylpentanoate
CID 91425894
[(3S,5S)-4-amino-1-adamantyl] acetate
CID 124670212
(4-methoxy-1-adamantyl) carbamate
CID 69154612

Frequently Asked Questions

What is the IUPAC name of 1-O-(1-adamantyl) 4-O-(1-methoxyethyl) 2,3-dimethylbutanedioate?
The IUPAC name of 1-O-(1-adamantyl) 4-O-(1-methoxyethyl) 2,3-dimethylbutanedioate (CID 54181977) is 1-O-(1-adamantyl) 4-O-(1-methoxyethyl) 2,3-dimethylbutanedioate.
What is the SMILES notation for 1-O-(1-adamantyl) 4-O-(1-methoxyethyl) 2,3-dimethylbutanedioate?
The canonical SMILES for 1-O-(1-adamantyl) 4-O-(1-methoxyethyl) 2,3-dimethylbutanedioate is COC(C)OC(=O)C(C)C(C)C(=O)OC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-O-(1-adamantyl) 4-O-(1-methoxyethyl) 2,3-dimethylbutanedioate?
The InChIKey is PCLCLRMHZVJJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O5/c1-11(17(20)23-13(3)22-4)12(2)18(21)24-19-8-14-5-15(9-19)7-16(6-14)10-19/h11-16H,5-10H2,1-4H3.
What are the key properties of 1-O-(1-adamantyl) 4-O-(1-methoxyethyl) 2,3-dimethylbutanedioate?
1-O-(1-adamantyl) 4-O-(1-methoxyethyl) 2,3-dimethylbutanedioate has a molecular weight of 338.44 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(1-adamantyl) 4-O-(1-methoxyethyl) 2,3-dimethylbutanedioate is sourced from PubChem (CID 54181977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).