bis[2-(1-adamantyl)ethyl] butanedioate

C28H42O4 — CID 91715234

IUPACbis[2-(1-adamantyl)ethyl] butanedioate
SMILESO=C(CCC(=O)OCCC12CC3CC(CC(C3)C1)C2)OCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H42O4/c29-25(31-5-3-27-13-19-7-20(14-27)9-21(8-19)15-27)1-2-26(30)32-6-4-28-16-22-10-23(17-28)12-24(11-22)18-28/h19-24H,1-18H2
InChIKeyQYWSHCCNIKPBDF-UHFFFAOYSA-N
MW442.64 g/mol
LogP6.07
Rot. Bonds9

About bis[2-(1-adamantyl)ethyl] butanedioate

bis[2-(1-adamantyl)ethyl] butanedioate (PubChem CID 91715234) has the molecular formula C28H42O4 and a molecular weight of 442.64 g/mol. Its IUPAC name is bis[2-(1-adamantyl)ethyl] butanedioate.

Molecular Properties

Compound Namebis[2-(1-adamantyl)ethyl] butanedioate
PubChem CID91715234
Molecular FormulaC28H42O4
Molecular Weight442.64 g/mol
Exact Mass442.31
IUPAC Namebis[2-(1-adamantyl)ethyl] butanedioate
SMILESO=C(CCC(=O)OCCC12CC3CC(CC(C3)C1)C2)OCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H42O4/c29-25(31-5-3-27-13-19-7-20(14-27)9-21(8-19)15-27)1-2-26(30)32-6-4-28-16-22-10-23(17-28)12-24(11-22)18-28/h19-24H,1-18H2
InChIKeyQYWSHCCNIKPBDF-UHFFFAOYSA-N
XLogP6.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.64
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-O-[2-(1-adamantyl)ethyl] 1-O-ethyl butanedioate
CID 91715229
2-(1-adamantyl)ethyl 2-chloroacetate
CID 585346
2-[2-(1-adamantyl)ethoxy]-2-oxoethanesulfonic acid
CID 130402948
2-(1-adamantyl)ethyl N-ethylcarbamate
CID 5173684
2-(1-adamantyl)ethoxymethanedithioic acid
CID 71681530
2-[2-[2-[4-(1-adamantylmethylamino)-4-oxobutanoyl]oxyethoxy]ethoxy]ethyl 4-(1-adamantylmethylamino)-4-oxobutanoate
CID 123176729
4-O-[2-(1-adamantyl)ethyl] 1-O-propyl (E)-but-2-enedioate
CID 91715223
2-(1-adamantyl)ethyl (2R)-2-amino-4-methylpentanoate
CID 10517844
2-(1-adamantyl)ethoxymethyl acetate
CID 118688895
carbonic acid;1-(2-ethoxyethyl)adamantane
CID 70179289
methyl 3-[2-(1-adamantyl)ethyl-methylamino]propanoate
CID 63468846
7-(1-adamantyl)heptanamide
CID 173130136

Frequently Asked Questions

What is the IUPAC name of bis[2-(1-adamantyl)ethyl] butanedioate?
The IUPAC name of bis[2-(1-adamantyl)ethyl] butanedioate (CID 91715234) is bis[2-(1-adamantyl)ethyl] butanedioate.
What is the SMILES notation for bis[2-(1-adamantyl)ethyl] butanedioate?
The canonical SMILES for bis[2-(1-adamantyl)ethyl] butanedioate is O=C(CCC(=O)OCCC12CC3CC(CC(C3)C1)C2)OCCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of bis[2-(1-adamantyl)ethyl] butanedioate?
The InChIKey is QYWSHCCNIKPBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42O4/c29-25(31-5-3-27-13-19-7-20(14-27)9-21(8-19)15-27)1-2-26(30)32-6-4-28-16-22-10-23(17-28)12-24(11-22)18-28/h19-24H,1-18H2.
What are the key properties of bis[2-(1-adamantyl)ethyl] butanedioate?
bis[2-(1-adamantyl)ethyl] butanedioate has a molecular weight of 442.64 g/mol, XLogP of 6.07, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(1-adamantyl)ethyl] butanedioate is sourced from PubChem (CID 91715234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).