(5-fluoro-2-pentan-3-yl-2-adamantyl) 2-methylprop-2-enoate

C19H29FO2 — CID 58734833

IUPAC(5-fluoro-2-pentan-3-yl-2-adamantyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(C(CC)CC)C2CC3CC1CC(F)(C3)C2
InChIInChI=1S/C19H29FO2/c1-5-14(6-2)19(22-17(21)12(3)4)15-7-13-8-16(19)11-18(20,9-13)10-15/h13-16H,3,5-11H2,1-2,4H3
InChIKeyYHZWUBPGRYMKNI-UHFFFAOYSA-N
MW308.44 g/mol
LogP4.83
Rot. Bonds5

About (5-fluoro-2-pentan-3-yl-2-adamantyl) 2-methylprop-2-enoate

(5-fluoro-2-pentan-3-yl-2-adamantyl) 2-methylprop-2-enoate (PubChem CID 58734833) has the molecular formula C19H29FO2 and a molecular weight of 308.44 g/mol. Its IUPAC name is (5-fluoro-2-pentan-3-yl-2-adamantyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(5-fluoro-2-pentan-3-yl-2-adamantyl) 2-methylprop-2-enoate
PubChem CID58734833
Molecular FormulaC19H29FO2
Molecular Weight308.44 g/mol
Exact Mass308.22
IUPAC Name(5-fluoro-2-pentan-3-yl-2-adamantyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(C(CC)CC)C2CC3CC1CC(F)(C3)C2
InChIInChI=1S/C19H29FO2/c1-5-14(6-2)19(22-17(21)12(3)4)15-7-13-8-16(19)11-18(20,9-13)10-15/h13-16H,3,5-11H2,1-2,4H3
InChIKeyYHZWUBPGRYMKNI-UHFFFAOYSA-N
XLogP4.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.44
LogP ≤ 54.83
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-pentan-3-yl-2-adamantyl) 2-methylprop-2-enoate?
The IUPAC name of (5-fluoro-2-pentan-3-yl-2-adamantyl) 2-methylprop-2-enoate (CID 58734833) is (5-fluoro-2-pentan-3-yl-2-adamantyl) 2-methylprop-2-enoate.
What is the SMILES notation for (5-fluoro-2-pentan-3-yl-2-adamantyl) 2-methylprop-2-enoate?
The canonical SMILES for (5-fluoro-2-pentan-3-yl-2-adamantyl) 2-methylprop-2-enoate is C=C(C)C(=O)OC1(C(CC)CC)C2CC3CC1CC(F)(C3)C2.
What is the InChIKey of (5-fluoro-2-pentan-3-yl-2-adamantyl) 2-methylprop-2-enoate?
The InChIKey is YHZWUBPGRYMKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29FO2/c1-5-14(6-2)19(22-17(21)12(3)4)15-7-13-8-16(19)11-18(20,9-13)10-15/h13-16H,3,5-11H2,1-2,4H3.
What are the key properties of (5-fluoro-2-pentan-3-yl-2-adamantyl) 2-methylprop-2-enoate?
(5-fluoro-2-pentan-3-yl-2-adamantyl) 2-methylprop-2-enoate has a molecular weight of 308.44 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-2-pentan-3-yl-2-adamantyl) 2-methylprop-2-enoate is sourced from PubChem (CID 58734833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).