4-O-(1-adamantyl) 1-O-methyl 2-ethyl-2-methylbutanedioate

C18H28O4 — CID 54131169

IUPAC4-O-(1-adamantyl) 1-O-methyl 2-ethyl-2-methylbutanedioate
SMILESCCC(C)(CC(=O)OC12CC3CC(CC(C3)C1)C2)C(=O)OC
InChIInChI=1S/C18H28O4/c1-4-17(2,16(20)21-3)11-15(19)22-18-8-12-5-13(9-18)7-14(6-12)10-18/h12-14H,4-11H2,1-3H3
InChIKeyZGLAPTDCQLTWNS-UHFFFAOYSA-N
MW308.42 g/mol
LogP3.48
Rot. Bonds5

About 4-O-(1-adamantyl) 1-O-methyl 2-ethyl-2-methylbutanedioate

4-O-(1-adamantyl) 1-O-methyl 2-ethyl-2-methylbutanedioate (PubChem CID 54131169) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is 4-O-(1-adamantyl) 1-O-methyl 2-ethyl-2-methylbutanedioate.

Molecular Properties

Compound Name4-O-(1-adamantyl) 1-O-methyl 2-ethyl-2-methylbutanedioate
PubChem CID54131169
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Name4-O-(1-adamantyl) 1-O-methyl 2-ethyl-2-methylbutanedioate
SMILESCCC(C)(CC(=O)OC12CC3CC(CC(C3)C1)C2)C(=O)OC
InChIInChI=1S/C18H28O4/c1-4-17(2,16(20)21-3)11-15(19)22-18-8-12-5-13(9-18)7-14(6-12)10-18/h12-14H,4-11H2,1-3H3
InChIKeyZGLAPTDCQLTWNS-UHFFFAOYSA-N
XLogP3.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-O-(1-adamantyl) 1-O-(3-oxocyclohexyl) 2-ethyl-2-methylbutanedioate
CID 22090294
1-adamantyl 2,2-dimethylbutanoate;methanol
CID 90799971
bis(1-adamantyl) 3-oxopentanedioate
CID 101111352
1-(1-adamantyloxy)-2-fluoro-1-oxobutane-2-sulfonic acid
CID 121382069
1-O-(1-adamantyl) 5-O-tert-butyl 2-ethyl-2,4-dimethylpentanedioate;methane
CID 159547180
1-adamantyl 2,2-dimethylbutaneperoxoate
CID 88588849
1-O-(1-adamantyl) 5-O-tert-butyl 4-(2-cyano-2-methylpropyl)-2-ethyl-2,4-dimethylpentanedioate
CID 22944798
1-adamantyl 2,2-dimethylbutanoate;butyl 2,2-dimethylbutanoate
CID 158928757
1-adamantyl 3-oxooctadecanoate
CID 175526867
4-O-(1-adamantylmethyl) 1-O-(1-ethoxyethyl) 2-ethyl-2-methylbutanedioate
CID 22090266
1-O-[4-[3-(1-adamantyloxy)-3-oxopropanoyl]oxy-4-methylhex-1-en-2-yl] 3-O-(3-methylhex-5-en-3-yl) propanedioate
CID 126624418
1-O-(1-adamantyl) 3-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 2,2-difluoropropanedioate
CID 67476826

Frequently Asked Questions

What is the IUPAC name of 4-O-(1-adamantyl) 1-O-methyl 2-ethyl-2-methylbutanedioate?
The IUPAC name of 4-O-(1-adamantyl) 1-O-methyl 2-ethyl-2-methylbutanedioate (CID 54131169) is 4-O-(1-adamantyl) 1-O-methyl 2-ethyl-2-methylbutanedioate.
What is the SMILES notation for 4-O-(1-adamantyl) 1-O-methyl 2-ethyl-2-methylbutanedioate?
The canonical SMILES for 4-O-(1-adamantyl) 1-O-methyl 2-ethyl-2-methylbutanedioate is CCC(C)(CC(=O)OC12CC3CC(CC(C3)C1)C2)C(=O)OC.
What is the InChIKey of 4-O-(1-adamantyl) 1-O-methyl 2-ethyl-2-methylbutanedioate?
The InChIKey is ZGLAPTDCQLTWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O4/c1-4-17(2,16(20)21-3)11-15(19)22-18-8-12-5-13(9-18)7-14(6-12)10-18/h12-14H,4-11H2,1-3H3.
What are the key properties of 4-O-(1-adamantyl) 1-O-methyl 2-ethyl-2-methylbutanedioate?
4-O-(1-adamantyl) 1-O-methyl 2-ethyl-2-methylbutanedioate has a molecular weight of 308.42 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(1-adamantyl) 1-O-methyl 2-ethyl-2-methylbutanedioate is sourced from PubChem (CID 54131169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).