(2-butan-2-yl-5-fluoro-2-adamantyl) 2-methylprop-2-enoate

C18H27FO2 — CID 58734663

IUPAC(2-butan-2-yl-5-fluoro-2-adamantyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(C(C)CC)C2CC3CC1CC(F)(C3)C2
InChIInChI=1S/C18H27FO2/c1-5-12(4)18(21-16(20)11(2)3)14-6-13-7-15(18)10-17(19,8-13)9-14/h12-15H,2,5-10H2,1,3-4H3
InChIKeyJCXFOMAZCANEPF-UHFFFAOYSA-N
MW294.41 g/mol
LogP4.44
Rot. Bonds4

About (2-butan-2-yl-5-fluoro-2-adamantyl) 2-methylprop-2-enoate

(2-butan-2-yl-5-fluoro-2-adamantyl) 2-methylprop-2-enoate (PubChem CID 58734663) has the molecular formula C18H27FO2 and a molecular weight of 294.41 g/mol. Its IUPAC name is (2-butan-2-yl-5-fluoro-2-adamantyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(2-butan-2-yl-5-fluoro-2-adamantyl) 2-methylprop-2-enoate
PubChem CID58734663
Molecular FormulaC18H27FO2
Molecular Weight294.41 g/mol
Exact Mass294.20
IUPAC Name(2-butan-2-yl-5-fluoro-2-adamantyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(C(C)CC)C2CC3CC1CC(F)(C3)C2
InChIInChI=1S/C18H27FO2/c1-5-12(4)18(21-16(20)11(2)3)14-6-13-7-15(18)10-17(19,8-13)9-14/h12-15H,2,5-10H2,1,3-4H3
InChIKeyJCXFOMAZCANEPF-UHFFFAOYSA-N
XLogP4.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.41
LogP ≤ 54.44
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-butan-2-yl-5-fluoro-2-adamantyl) 2-methylprop-2-enoate?
The IUPAC name of (2-butan-2-yl-5-fluoro-2-adamantyl) 2-methylprop-2-enoate (CID 58734663) is (2-butan-2-yl-5-fluoro-2-adamantyl) 2-methylprop-2-enoate.
What is the SMILES notation for (2-butan-2-yl-5-fluoro-2-adamantyl) 2-methylprop-2-enoate?
The canonical SMILES for (2-butan-2-yl-5-fluoro-2-adamantyl) 2-methylprop-2-enoate is C=C(C)C(=O)OC1(C(C)CC)C2CC3CC1CC(F)(C3)C2.
What is the InChIKey of (2-butan-2-yl-5-fluoro-2-adamantyl) 2-methylprop-2-enoate?
The InChIKey is JCXFOMAZCANEPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FO2/c1-5-12(4)18(21-16(20)11(2)3)14-6-13-7-15(18)10-17(19,8-13)9-14/h12-15H,2,5-10H2,1,3-4H3.
What are the key properties of (2-butan-2-yl-5-fluoro-2-adamantyl) 2-methylprop-2-enoate?
(2-butan-2-yl-5-fluoro-2-adamantyl) 2-methylprop-2-enoate has a molecular weight of 294.41 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butan-2-yl-5-fluoro-2-adamantyl) 2-methylprop-2-enoate is sourced from PubChem (CID 58734663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).