(2-methyl-2-adamantyl) 13-(2,2-difluoropropanoyloxy)tridecanoate

C27H44F2O4 — CID 58143117

IUPAC(2-methyl-2-adamantyl) 13-(2,2-difluoropropanoyloxy)tridecanoate
SMILESCC(F)(F)C(=O)OCCCCCCCCCCCCC(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C27H44F2O4/c1-26(22-16-20-15-21(18-22)19-23(26)17-20)33-24(30)13-11-9-7-5-3-4-6-8-10-12-14-32-25(31)27(2,28)29/h20-23H,3-19H2,1-2H3
InChIKeyHQEFDIOSCYQHRC-UHFFFAOYSA-N
MW470.64 g/mol
LogP7.23
Rot. Bonds15

About (2-methyl-2-adamantyl) 13-(2,2-difluoropropanoyloxy)tridecanoate

(2-methyl-2-adamantyl) 13-(2,2-difluoropropanoyloxy)tridecanoate (PubChem CID 58143117) has the molecular formula C27H44F2O4 and a molecular weight of 470.64 g/mol. Its IUPAC name is (2-methyl-2-adamantyl) 13-(2,2-difluoropropanoyloxy)tridecanoate.

Molecular Properties

Compound Name(2-methyl-2-adamantyl) 13-(2,2-difluoropropanoyloxy)tridecanoate
PubChem CID58143117
Molecular FormulaC27H44F2O4
Molecular Weight470.64 g/mol
Exact Mass470.32
IUPAC Name(2-methyl-2-adamantyl) 13-(2,2-difluoropropanoyloxy)tridecanoate
SMILESCC(F)(F)C(=O)OCCCCCCCCCCCCC(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C27H44F2O4/c1-26(22-16-20-15-21(18-22)19-23(26)17-20)33-24(30)13-11-9-7-5-3-4-6-8-10-12-14-32-25(31)27(2,28)29/h20-23H,3-19H2,1-2H3
InChIKeyHQEFDIOSCYQHRC-UHFFFAOYSA-N
XLogP7.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.64
LogP ≤ 57.23
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) 13-(2,2-difluoropropanoyloxy)tridecanoate?
The IUPAC name of (2-methyl-2-adamantyl) 13-(2,2-difluoropropanoyloxy)tridecanoate (CID 58143117) is (2-methyl-2-adamantyl) 13-(2,2-difluoropropanoyloxy)tridecanoate.
What is the SMILES notation for (2-methyl-2-adamantyl) 13-(2,2-difluoropropanoyloxy)tridecanoate?
The canonical SMILES for (2-methyl-2-adamantyl) 13-(2,2-difluoropropanoyloxy)tridecanoate is CC(F)(F)C(=O)OCCCCCCCCCCCCC(=O)OC1(C)C2CC3CC(C2)CC1C3.
What is the InChIKey of (2-methyl-2-adamantyl) 13-(2,2-difluoropropanoyloxy)tridecanoate?
The InChIKey is HQEFDIOSCYQHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44F2O4/c1-26(22-16-20-15-21(18-22)19-23(26)17-20)33-24(30)13-11-9-7-5-3-4-6-8-10-12-14-32-25(31)27(2,28)29/h20-23H,3-19H2,1-2H3.
What are the key properties of (2-methyl-2-adamantyl) 13-(2,2-difluoropropanoyloxy)tridecanoate?
(2-methyl-2-adamantyl) 13-(2,2-difluoropropanoyloxy)tridecanoate has a molecular weight of 470.64 g/mol, XLogP of 7.23, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2-adamantyl) 13-(2,2-difluoropropanoyloxy)tridecanoate is sourced from PubChem (CID 58143117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).