2-fluoro-3-(2-methyl-2-adamantyl)prop-2-enoic acid

C14H19FO2 — CID 67321925

IUPAC2-fluoro-3-(2-methyl-2-adamantyl)prop-2-enoic acid
SMILESCC1(C=C(F)C(=O)O)C2CC3CC(C2)CC1C3
InChIInChI=1S/C14H19FO2/c1-14(7-12(15)13(16)17)10-3-8-2-9(5-10)6-11(14)4-8/h7-11H,2-6H2,1H3,(H,16,17)
InChIKeyBQPNJPVMEVOTRO-UHFFFAOYSA-N
MW238.30 g/mol
LogP3.39
Rot. Bonds2

About 2-fluoro-3-(2-methyl-2-adamantyl)prop-2-enoic acid

2-fluoro-3-(2-methyl-2-adamantyl)prop-2-enoic acid (PubChem CID 67321925) has the molecular formula C14H19FO2 and a molecular weight of 238.30 g/mol. Its IUPAC name is 2-fluoro-3-(2-methyl-2-adamantyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-fluoro-3-(2-methyl-2-adamantyl)prop-2-enoic acid
PubChem CID67321925
Molecular FormulaC14H19FO2
Molecular Weight238.30 g/mol
Exact Mass238.14
IUPAC Name2-fluoro-3-(2-methyl-2-adamantyl)prop-2-enoic acid
SMILESCC1(C=C(F)C(=O)O)C2CC3CC(C2)CC1C3
InChIInChI=1S/C14H19FO2/c1-14(7-12(15)13(16)17)10-3-8-2-9(5-10)6-11(14)4-8/h7-11H,2-6H2,1H3,(H,16,17)
InChIKeyBQPNJPVMEVOTRO-UHFFFAOYSA-N
XLogP3.39
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.30
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-fluoro-3-(2-methyl-2-adamantyl)prop-2-enoic acid?
The IUPAC name of 2-fluoro-3-(2-methyl-2-adamantyl)prop-2-enoic acid (CID 67321925) is 2-fluoro-3-(2-methyl-2-adamantyl)prop-2-enoic acid.
What is the SMILES notation for 2-fluoro-3-(2-methyl-2-adamantyl)prop-2-enoic acid?
The canonical SMILES for 2-fluoro-3-(2-methyl-2-adamantyl)prop-2-enoic acid is CC1(C=C(F)C(=O)O)C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-fluoro-3-(2-methyl-2-adamantyl)prop-2-enoic acid?
The InChIKey is BQPNJPVMEVOTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FO2/c1-14(7-12(15)13(16)17)10-3-8-2-9(5-10)6-11(14)4-8/h7-11H,2-6H2,1H3,(H,16,17).
What are the key properties of 2-fluoro-3-(2-methyl-2-adamantyl)prop-2-enoic acid?
2-fluoro-3-(2-methyl-2-adamantyl)prop-2-enoic acid has a molecular weight of 238.30 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-(2-methyl-2-adamantyl)prop-2-enoic acid is sourced from PubChem (CID 67321925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).