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

C16H24O4 — CID 91714826

IUPAC4-O-(2-adamantyl) 1-O-ethyl butanedioate
SMILESCCOC(=O)CCC(=O)OC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C16H24O4/c1-2-19-14(17)3-4-15(18)20-16-12-6-10-5-11(8-12)9-13(16)7-10/h10-13,16H,2-9H2,1H3
InChIKeyZGUHZXDYDDQDSR-UHFFFAOYSA-N
MW280.36 g/mol
LogP2.70
Rot. Bonds5

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

4-O-(2-adamantyl) 1-O-ethyl butanedioate (PubChem CID 91714826) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is 4-O-(2-adamantyl) 1-O-ethyl butanedioate.

Molecular Properties

Compound Name4-O-(2-adamantyl) 1-O-ethyl butanedioate
PubChem CID91714826
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name4-O-(2-adamantyl) 1-O-ethyl butanedioate
SMILESCCOC(=O)CCC(=O)OC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C16H24O4/c1-2-19-14(17)3-4-15(18)20-16-12-6-10-5-11(8-12)9-13(16)7-10/h10-13,16H,2-9H2,1H3
InChIKeyZGUHZXDYDDQDSR-UHFFFAOYSA-N
XLogP2.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-O-(2-adamantyl) 1-O-ethyl butanedioate?
The IUPAC name of 4-O-(2-adamantyl) 1-O-ethyl butanedioate (CID 91714826) is 4-O-(2-adamantyl) 1-O-ethyl butanedioate.
What is the SMILES notation for 4-O-(2-adamantyl) 1-O-ethyl butanedioate?
The canonical SMILES for 4-O-(2-adamantyl) 1-O-ethyl butanedioate is CCOC(=O)CCC(=O)OC1C2CC3CC(C2)CC1C3.
What is the InChIKey of 4-O-(2-adamantyl) 1-O-ethyl butanedioate?
The InChIKey is ZGUHZXDYDDQDSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c1-2-19-14(17)3-4-15(18)20-16-12-6-10-5-11(8-12)9-13(16)7-10/h10-13,16H,2-9H2,1H3.
What are the key properties of 4-O-(2-adamantyl) 1-O-ethyl butanedioate?
4-O-(2-adamantyl) 1-O-ethyl butanedioate has a molecular weight of 280.36 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2-adamantyl) 1-O-ethyl butanedioate is sourced from PubChem (CID 91714826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).