bis(2-adamantyl) butanedioate

C24H34O4 — CID 91715078

IUPACbis(2-adamantyl) butanedioate
SMILESO=C(CCC(=O)OC1C2CC3CC(C2)CC1C3)OC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C24H34O4/c25-21(27-23-17-5-13-3-14(7-17)8-18(23)6-13)1-2-22(26)28-24-19-9-15-4-16(11-19)12-20(24)10-15/h13-20,23-24H,1-12H2
InChIKeyFQWKMZAFXSCWOC-UHFFFAOYSA-N
MW386.53 g/mol
LogP4.50
Rot. Bonds5

About bis(2-adamantyl) butanedioate

bis(2-adamantyl) butanedioate (PubChem CID 91715078) has the molecular formula C24H34O4 and a molecular weight of 386.53 g/mol. Its IUPAC name is bis(2-adamantyl) butanedioate.

Molecular Properties

Compound Namebis(2-adamantyl) butanedioate
PubChem CID91715078
Molecular FormulaC24H34O4
Molecular Weight386.53 g/mol
Exact Mass386.25
IUPAC Namebis(2-adamantyl) butanedioate
SMILESO=C(CCC(=O)OC1C2CC3CC(C2)CC1C3)OC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C24H34O4/c25-21(27-23-17-5-13-3-14(7-17)8-18(23)6-13)1-2-22(26)28-24-19-9-15-4-16(11-19)12-20(24)10-15/h13-20,23-24H,1-12H2
InChIKeyFQWKMZAFXSCWOC-UHFFFAOYSA-N
XLogP4.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.53
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of bis(2-adamantyl) butanedioate?
The IUPAC name of bis(2-adamantyl) butanedioate (CID 91715078) is bis(2-adamantyl) butanedioate.
What is the SMILES notation for bis(2-adamantyl) butanedioate?
The canonical SMILES for bis(2-adamantyl) butanedioate is O=C(CCC(=O)OC1C2CC3CC(C2)CC1C3)OC1C2CC3CC(C2)CC1C3.
What is the InChIKey of bis(2-adamantyl) butanedioate?
The InChIKey is FQWKMZAFXSCWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O4/c25-21(27-23-17-5-13-3-14(7-17)8-18(23)6-13)1-2-22(26)28-24-19-9-15-4-16(11-19)12-20(24)10-15/h13-20,23-24H,1-12H2.
What are the key properties of bis(2-adamantyl) butanedioate?
bis(2-adamantyl) butanedioate has a molecular weight of 386.53 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-adamantyl) butanedioate is sourced from PubChem (CID 91715078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).