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

C18H27FO2 — CID 58734740

IUPAC(5-fluoro-2-pentan-3-yl-2-adamantyl) prop-2-enoate
SMILESC=CC(=O)OC1(C(CC)CC)C2CC3CC1CC(F)(C3)C2
InChIInChI=1S/C18H27FO2/c1-4-13(5-2)18(21-16(20)6-3)14-7-12-8-15(18)11-17(19,9-12)10-14/h6,12-15H,3-5,7-11H2,1-2H3
InChIKeyJAXDMLUNLKHFHA-UHFFFAOYSA-N
MW294.41 g/mol
LogP4.44
Rot. Bonds5

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

(5-fluoro-2-pentan-3-yl-2-adamantyl) prop-2-enoate (PubChem CID 58734740) has the molecular formula C18H27FO2 and a molecular weight of 294.41 g/mol. Its IUPAC name is (5-fluoro-2-pentan-3-yl-2-adamantyl) prop-2-enoate.

Molecular Properties

Compound Name(5-fluoro-2-pentan-3-yl-2-adamantyl) prop-2-enoate
PubChem CID58734740
Molecular FormulaC18H27FO2
Molecular Weight294.41 g/mol
Exact Mass294.20
IUPAC Name(5-fluoro-2-pentan-3-yl-2-adamantyl) prop-2-enoate
SMILESC=CC(=O)OC1(C(CC)CC)C2CC3CC1CC(F)(C3)C2
InChIInChI=1S/C18H27FO2/c1-4-13(5-2)18(21-16(20)6-3)14-7-12-8-15(18)11-17(19,9-12)10-14/h6,12-15H,3-5,7-11H2,1-2H3
InChIKeyJAXDMLUNLKHFHA-UHFFFAOYSA-N
XLogP4.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
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 (5-fluoro-2-pentan-3-yl-2-adamantyl) prop-2-enoate?
The IUPAC name of (5-fluoro-2-pentan-3-yl-2-adamantyl) prop-2-enoate (CID 58734740) is (5-fluoro-2-pentan-3-yl-2-adamantyl) prop-2-enoate.
What is the SMILES notation for (5-fluoro-2-pentan-3-yl-2-adamantyl) prop-2-enoate?
The canonical SMILES for (5-fluoro-2-pentan-3-yl-2-adamantyl) prop-2-enoate is C=CC(=O)OC1(C(CC)CC)C2CC3CC1CC(F)(C3)C2.
What is the InChIKey of (5-fluoro-2-pentan-3-yl-2-adamantyl) prop-2-enoate?
The InChIKey is JAXDMLUNLKHFHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FO2/c1-4-13(5-2)18(21-16(20)6-3)14-7-12-8-15(18)11-17(19,9-12)10-14/h6,12-15H,3-5,7-11H2,1-2H3.
What are the key properties of (5-fluoro-2-pentan-3-yl-2-adamantyl) prop-2-enoate?
(5-fluoro-2-pentan-3-yl-2-adamantyl) prop-2-enoate has a molecular weight of 294.41 g/mol, XLogP of 4.44, 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) prop-2-enoate is sourced from PubChem (CID 58734740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).