2-(1-adamantyl)butan-2-yl prop-2-enoate

C17H26O2 — CID 22650057

IUPAC2-(1-adamantyl)butan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(C)(CC)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H26O2/c1-4-15(18)19-16(3,5-2)17-9-12-6-13(10-17)8-14(7-12)11-17/h4,12-14H,1,5-11H2,2-3H3
InChIKeyCSZYILISTMHIHY-UHFFFAOYSA-N
MW262.39 g/mol
LogP4.10
Rot. Bonds4

About 2-(1-adamantyl)butan-2-yl prop-2-enoate

2-(1-adamantyl)butan-2-yl prop-2-enoate (PubChem CID 22650057) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is 2-(1-adamantyl)butan-2-yl prop-2-enoate.

Molecular Properties

Compound Name2-(1-adamantyl)butan-2-yl prop-2-enoate
PubChem CID22650057
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name2-(1-adamantyl)butan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(C)(CC)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H26O2/c1-4-15(18)19-16(3,5-2)17-9-12-6-13(10-17)8-14(7-12)11-17/h4,12-14H,1,5-11H2,2-3H3
InChIKeyCSZYILISTMHIHY-UHFFFAOYSA-N
XLogP4.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.10
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-(1-adamantyl)butan-2-yl prop-2-enoate?
The IUPAC name of 2-(1-adamantyl)butan-2-yl prop-2-enoate (CID 22650057) is 2-(1-adamantyl)butan-2-yl prop-2-enoate.
What is the SMILES notation for 2-(1-adamantyl)butan-2-yl prop-2-enoate?
The canonical SMILES for 2-(1-adamantyl)butan-2-yl prop-2-enoate is C=CC(=O)OC(C)(CC)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)butan-2-yl prop-2-enoate?
The InChIKey is CSZYILISTMHIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2/c1-4-15(18)19-16(3,5-2)17-9-12-6-13(10-17)8-14(7-12)11-17/h4,12-14H,1,5-11H2,2-3H3.
What are the key properties of 2-(1-adamantyl)butan-2-yl prop-2-enoate?
2-(1-adamantyl)butan-2-yl prop-2-enoate has a molecular weight of 262.39 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)butan-2-yl prop-2-enoate is sourced from PubChem (CID 22650057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).