(2-methyl-2-adamantyl) 5-(2,2-difluoropropanoyloxy)pentanoate

C19H28F2O4 — CID 58143105

IUPAC(2-methyl-2-adamantyl) 5-(2,2-difluoropropanoyloxy)pentanoate
SMILESCC(F)(F)C(=O)OCCCCC(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C19H28F2O4/c1-18(14-8-12-7-13(10-14)11-15(18)9-12)25-16(22)5-3-4-6-24-17(23)19(2,20)21/h12-15H,3-11H2,1-2H3
InChIKeyVPHRGZVQMYAHRT-UHFFFAOYSA-N
MW358.43 g/mol
LogP4.11
Rot. Bonds7

About (2-methyl-2-adamantyl) 5-(2,2-difluoropropanoyloxy)pentanoate

(2-methyl-2-adamantyl) 5-(2,2-difluoropropanoyloxy)pentanoate (PubChem CID 58143105) has the molecular formula C19H28F2O4 and a molecular weight of 358.43 g/mol. Its IUPAC name is (2-methyl-2-adamantyl) 5-(2,2-difluoropropanoyloxy)pentanoate.

Molecular Properties

Compound Name(2-methyl-2-adamantyl) 5-(2,2-difluoropropanoyloxy)pentanoate
PubChem CID58143105
Molecular FormulaC19H28F2O4
Molecular Weight358.43 g/mol
Exact Mass358.20
IUPAC Name(2-methyl-2-adamantyl) 5-(2,2-difluoropropanoyloxy)pentanoate
SMILESCC(F)(F)C(=O)OCCCCC(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C19H28F2O4/c1-18(14-8-12-7-13(10-14)11-15(18)9-12)25-16(22)5-3-4-6-24-17(23)19(2,20)21/h12-15H,3-11H2,1-2H3
InChIKeyVPHRGZVQMYAHRT-UHFFFAOYSA-N
XLogP4.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-2-adamantyl) 5-(2,2-difluoropropanoyloxy)pentanoate?
The IUPAC name of (2-methyl-2-adamantyl) 5-(2,2-difluoropropanoyloxy)pentanoate (CID 58143105) is (2-methyl-2-adamantyl) 5-(2,2-difluoropropanoyloxy)pentanoate.
What is the SMILES notation for (2-methyl-2-adamantyl) 5-(2,2-difluoropropanoyloxy)pentanoate?
The canonical SMILES for (2-methyl-2-adamantyl) 5-(2,2-difluoropropanoyloxy)pentanoate is CC(F)(F)C(=O)OCCCCC(=O)OC1(C)C2CC3CC(C2)CC1C3.
What is the InChIKey of (2-methyl-2-adamantyl) 5-(2,2-difluoropropanoyloxy)pentanoate?
The InChIKey is VPHRGZVQMYAHRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F2O4/c1-18(14-8-12-7-13(10-14)11-15(18)9-12)25-16(22)5-3-4-6-24-17(23)19(2,20)21/h12-15H,3-11H2,1-2H3.
What are the key properties of (2-methyl-2-adamantyl) 5-(2,2-difluoropropanoyloxy)pentanoate?
(2-methyl-2-adamantyl) 5-(2,2-difluoropropanoyloxy)pentanoate has a molecular weight of 358.43 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2-adamantyl) 5-(2,2-difluoropropanoyloxy)pentanoate is sourced from PubChem (CID 58143105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).