4-O-[2-(1-adamantyl)ethyl] 1-O-ethyl butanedioate

C18H28O4 — CID 91715229

IUPAC4-O-[2-(1-adamantyl)ethyl] 1-O-ethyl butanedioate
SMILESCCOC(=O)CCC(=O)OCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H28O4/c1-2-21-16(19)3-4-17(20)22-6-5-18-10-13-7-14(11-18)9-15(8-13)12-18/h13-15H,2-12H2,1H3
InChIKeyZCSFKPOQTYLFOM-UHFFFAOYSA-N
MW308.42 g/mol
LogP3.48
Rot. Bonds7

About 4-O-[2-(1-adamantyl)ethyl] 1-O-ethyl butanedioate

4-O-[2-(1-adamantyl)ethyl] 1-O-ethyl butanedioate (PubChem CID 91715229) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is 4-O-[2-(1-adamantyl)ethyl] 1-O-ethyl butanedioate.

Molecular Properties

Compound Name4-O-[2-(1-adamantyl)ethyl] 1-O-ethyl butanedioate
PubChem CID91715229
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Name4-O-[2-(1-adamantyl)ethyl] 1-O-ethyl butanedioate
SMILESCCOC(=O)CCC(=O)OCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H28O4/c1-2-21-16(19)3-4-17(20)22-6-5-18-10-13-7-14(11-18)9-15(8-13)12-18/h13-15H,2-12H2,1H3
InChIKeyZCSFKPOQTYLFOM-UHFFFAOYSA-N
XLogP3.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
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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Frequently Asked Questions

What is the IUPAC name of 4-O-[2-(1-adamantyl)ethyl] 1-O-ethyl butanedioate?
The IUPAC name of 4-O-[2-(1-adamantyl)ethyl] 1-O-ethyl butanedioate (CID 91715229) is 4-O-[2-(1-adamantyl)ethyl] 1-O-ethyl butanedioate.
What is the SMILES notation for 4-O-[2-(1-adamantyl)ethyl] 1-O-ethyl butanedioate?
The canonical SMILES for 4-O-[2-(1-adamantyl)ethyl] 1-O-ethyl butanedioate is CCOC(=O)CCC(=O)OCCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 4-O-[2-(1-adamantyl)ethyl] 1-O-ethyl butanedioate?
The InChIKey is ZCSFKPOQTYLFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O4/c1-2-21-16(19)3-4-17(20)22-6-5-18-10-13-7-14(11-18)9-15(8-13)12-18/h13-15H,2-12H2,1H3.
What are the key properties of 4-O-[2-(1-adamantyl)ethyl] 1-O-ethyl butanedioate?
4-O-[2-(1-adamantyl)ethyl] 1-O-ethyl butanedioate has a molecular weight of 308.42 g/mol, XLogP of 3.48, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-(1-adamantyl)ethyl] 1-O-ethyl butanedioate is sourced from PubChem (CID 91715229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).