(5-fluoro-2-propan-2-yl-2-adamantyl) prop-2-enoate

C16H23FO2 — CID 58734807

IUPAC(5-fluoro-2-propan-2-yl-2-adamantyl) prop-2-enoate
SMILESC=CC(=O)OC1(C(C)C)C2CC3CC1CC(F)(C3)C2
InChIInChI=1S/C16H23FO2/c1-4-14(18)19-16(10(2)3)12-5-11-6-13(16)9-15(17,7-11)8-12/h4,10-13H,1,5-9H2,2-3H3
InChIKeyVGTGUKLTGHQGNW-UHFFFAOYSA-N
MW266.36 g/mol
LogP3.66
Rot. Bonds3

About (5-fluoro-2-propan-2-yl-2-adamantyl) prop-2-enoate

(5-fluoro-2-propan-2-yl-2-adamantyl) prop-2-enoate (PubChem CID 58734807) has the molecular formula C16H23FO2 and a molecular weight of 266.36 g/mol. Its IUPAC name is (5-fluoro-2-propan-2-yl-2-adamantyl) prop-2-enoate.

Molecular Properties

Compound Name(5-fluoro-2-propan-2-yl-2-adamantyl) prop-2-enoate
PubChem CID58734807
Molecular FormulaC16H23FO2
Molecular Weight266.36 g/mol
Exact Mass266.17
IUPAC Name(5-fluoro-2-propan-2-yl-2-adamantyl) prop-2-enoate
SMILESC=CC(=O)OC1(C(C)C)C2CC3CC1CC(F)(C3)C2
InChIInChI=1S/C16H23FO2/c1-4-14(18)19-16(10(2)3)12-5-11-6-13(16)9-15(17,7-11)8-12/h4,10-13H,1,5-9H2,2-3H3
InChIKeyVGTGUKLTGHQGNW-UHFFFAOYSA-N
XLogP3.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 53.66
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 (5-fluoro-2-propan-2-yl-2-adamantyl) prop-2-enoate?
The IUPAC name of (5-fluoro-2-propan-2-yl-2-adamantyl) prop-2-enoate (CID 58734807) is (5-fluoro-2-propan-2-yl-2-adamantyl) prop-2-enoate.
What is the SMILES notation for (5-fluoro-2-propan-2-yl-2-adamantyl) prop-2-enoate?
The canonical SMILES for (5-fluoro-2-propan-2-yl-2-adamantyl) prop-2-enoate is C=CC(=O)OC1(C(C)C)C2CC3CC1CC(F)(C3)C2.
What is the InChIKey of (5-fluoro-2-propan-2-yl-2-adamantyl) prop-2-enoate?
The InChIKey is VGTGUKLTGHQGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FO2/c1-4-14(18)19-16(10(2)3)12-5-11-6-13(16)9-15(17,7-11)8-12/h4,10-13H,1,5-9H2,2-3H3.
What are the key properties of (5-fluoro-2-propan-2-yl-2-adamantyl) prop-2-enoate?
(5-fluoro-2-propan-2-yl-2-adamantyl) prop-2-enoate has a molecular weight of 266.36 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-2-propan-2-yl-2-adamantyl) prop-2-enoate is sourced from PubChem (CID 58734807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).