2-[3-[2-(1-adamantyl)ethyl]-1-adamantyl]propan-2-yl prop-2-enoate

C28H42O2 — CID 139934526

IUPAC2-[3-[2-(1-adamantyl)ethyl]-1-adamantyl]propan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(C)(C)C12CC3CC(CC(CCC45CC6CC(CC(C6)C4)C5)(C3)C1)C2
InChIInChI=1S/C28H42O2/c1-4-24(29)30-25(2,3)28-16-22-10-23(17-28)15-27(14-22,18-28)6-5-26-11-19-7-20(12-26)9-21(8-19)13-26/h4,19-23H,1,5-18H2,2-3H3
InChIKeySGGNJOZPRKUOMY-UHFFFAOYSA-N
MW410.64 g/mol
LogP7.08
Rot. Bonds6

About 2-[3-[2-(1-adamantyl)ethyl]-1-adamantyl]propan-2-yl prop-2-enoate

2-[3-[2-(1-adamantyl)ethyl]-1-adamantyl]propan-2-yl prop-2-enoate (PubChem CID 139934526) has the molecular formula C28H42O2 and a molecular weight of 410.64 g/mol. Its IUPAC name is 2-[3-[2-(1-adamantyl)ethyl]-1-adamantyl]propan-2-yl prop-2-enoate.

Molecular Properties

Compound Name2-[3-[2-(1-adamantyl)ethyl]-1-adamantyl]propan-2-yl prop-2-enoate
PubChem CID139934526
Molecular FormulaC28H42O2
Molecular Weight410.64 g/mol
Exact Mass410.32
IUPAC Name2-[3-[2-(1-adamantyl)ethyl]-1-adamantyl]propan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(C)(C)C12CC3CC(CC(CCC45CC6CC(CC(C6)C4)C5)(C3)C1)C2
InChIInChI=1S/C28H42O2/c1-4-24(29)30-25(2,3)28-16-22-10-23(17-28)15-27(14-22,18-28)6-5-26-11-19-7-20(12-26)9-21(8-19)13-26/h4,19-23H,1,5-18H2,2-3H3
InChIKeySGGNJOZPRKUOMY-UHFFFAOYSA-N
XLogP7.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.64
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-[3-[2-(1-adamantyl)ethyl]-1-adamantyl]propan-2-yl prop-2-enoate?
The IUPAC name of 2-[3-[2-(1-adamantyl)ethyl]-1-adamantyl]propan-2-yl prop-2-enoate (CID 139934526) is 2-[3-[2-(1-adamantyl)ethyl]-1-adamantyl]propan-2-yl prop-2-enoate.
What is the SMILES notation for 2-[3-[2-(1-adamantyl)ethyl]-1-adamantyl]propan-2-yl prop-2-enoate?
The canonical SMILES for 2-[3-[2-(1-adamantyl)ethyl]-1-adamantyl]propan-2-yl prop-2-enoate is C=CC(=O)OC(C)(C)C12CC3CC(CC(CCC45CC6CC(CC(C6)C4)C5)(C3)C1)C2.
What is the InChIKey of 2-[3-[2-(1-adamantyl)ethyl]-1-adamantyl]propan-2-yl prop-2-enoate?
The InChIKey is SGGNJOZPRKUOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42O2/c1-4-24(29)30-25(2,3)28-16-22-10-23(17-28)15-27(14-22,18-28)6-5-26-11-19-7-20(12-26)9-21(8-19)13-26/h4,19-23H,1,5-18H2,2-3H3.
What are the key properties of 2-[3-[2-(1-adamantyl)ethyl]-1-adamantyl]propan-2-yl prop-2-enoate?
2-[3-[2-(1-adamantyl)ethyl]-1-adamantyl]propan-2-yl prop-2-enoate has a molecular weight of 410.64 g/mol, XLogP of 7.08, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(1-adamantyl)ethyl]-1-adamantyl]propan-2-yl prop-2-enoate is sourced from PubChem (CID 139934526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).