bis(2-methyl-2-adamantyl) but-2-enedioate

C26H36O4 — CID 54026034

IUPACbis(2-methyl-2-adamantyl) but-2-enedioate
SMILESCC1(OC(=O)C=CC(=O)OC2(C)C3CC4CC(C3)CC2C4)C2CC3CC(C2)CC1C3
InChIInChI=1S/C26H36O4/c1-25(19-7-15-5-16(9-19)10-20(25)8-15)29-23(27)3-4-24(28)30-26(2)21-11-17-6-18(13-21)14-22(26)12-17/h3-4,15-22H,5-14H2,1-2H3
InChIKeyLCFVZBLZYJOJTE-UHFFFAOYSA-N
MW412.57 g/mol
LogP5.06
Rot. Bonds4

About bis(2-methyl-2-adamantyl) but-2-enedioate

bis(2-methyl-2-adamantyl) but-2-enedioate (PubChem CID 54026034) has the molecular formula C26H36O4 and a molecular weight of 412.57 g/mol. Its IUPAC name is bis(2-methyl-2-adamantyl) but-2-enedioate.

Molecular Properties

Compound Namebis(2-methyl-2-adamantyl) but-2-enedioate
PubChem CID54026034
Molecular FormulaC26H36O4
Molecular Weight412.57 g/mol
Exact Mass412.26
IUPAC Namebis(2-methyl-2-adamantyl) but-2-enedioate
SMILESCC1(OC(=O)C=CC(=O)OC2(C)C3CC4CC(C3)CC2C4)C2CC3CC(C2)CC1C3
InChIInChI=1S/C26H36O4/c1-25(19-7-15-5-16(9-19)10-20(25)8-15)29-23(27)3-4-24(28)30-26(2)21-11-17-6-18(13-21)14-22(26)12-17/h3-4,15-22H,5-14H2,1-2H3
InChIKeyLCFVZBLZYJOJTE-UHFFFAOYSA-N
XLogP5.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.57
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2-methyl-2-adamantyl) but-2-enedioate?
The IUPAC name of bis(2-methyl-2-adamantyl) but-2-enedioate (CID 54026034) is bis(2-methyl-2-adamantyl) but-2-enedioate.
What is the SMILES notation for bis(2-methyl-2-adamantyl) but-2-enedioate?
The canonical SMILES for bis(2-methyl-2-adamantyl) but-2-enedioate is CC1(OC(=O)C=CC(=O)OC2(C)C3CC4CC(C3)CC2C4)C2CC3CC(C2)CC1C3.
What is the InChIKey of bis(2-methyl-2-adamantyl) but-2-enedioate?
The InChIKey is LCFVZBLZYJOJTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O4/c1-25(19-7-15-5-16(9-19)10-20(25)8-15)29-23(27)3-4-24(28)30-26(2)21-11-17-6-18(13-21)14-22(26)12-17/h3-4,15-22H,5-14H2,1-2H3.
What are the key properties of bis(2-methyl-2-adamantyl) but-2-enedioate?
bis(2-methyl-2-adamantyl) but-2-enedioate has a molecular weight of 412.57 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methyl-2-adamantyl) but-2-enedioate is sourced from PubChem (CID 54026034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).