3-(3-hydroxy-1-adamantyl)propyl 2,2-difluoropropanoate

C16H24F2O3 — CID 58372405

IUPAC3-(3-hydroxy-1-adamantyl)propyl 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OCCCC12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C16H24F2O3/c1-14(17,18)13(19)21-4-2-3-15-6-11-5-12(7-15)9-16(20,8-11)10-15/h11-12,20H,2-10H2,1H3
InChIKeyHGRKPMUYUDIEPV-UHFFFAOYSA-N
MW302.36 g/mol
LogP3.30
Rot. Bonds5

About 3-(3-hydroxy-1-adamantyl)propyl 2,2-difluoropropanoate

3-(3-hydroxy-1-adamantyl)propyl 2,2-difluoropropanoate (PubChem CID 58372405) has the molecular formula C16H24F2O3 and a molecular weight of 302.36 g/mol. Its IUPAC name is 3-(3-hydroxy-1-adamantyl)propyl 2,2-difluoropropanoate.

Molecular Properties

Compound Name3-(3-hydroxy-1-adamantyl)propyl 2,2-difluoropropanoate
PubChem CID58372405
Molecular FormulaC16H24F2O3
Molecular Weight302.36 g/mol
Exact Mass302.17
IUPAC Name3-(3-hydroxy-1-adamantyl)propyl 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OCCCC12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C16H24F2O3/c1-14(17,18)13(19)21-4-2-3-15-6-11-5-12(7-15)9-16(20,8-11)10-15/h11-12,20H,2-10H2,1H3
InChIKeyHGRKPMUYUDIEPV-UHFFFAOYSA-N
XLogP3.30
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-(3-hydroxy-1-adamantyl)propyl 2,2-difluoropropanoate?
The IUPAC name of 3-(3-hydroxy-1-adamantyl)propyl 2,2-difluoropropanoate (CID 58372405) is 3-(3-hydroxy-1-adamantyl)propyl 2,2-difluoropropanoate.
What is the SMILES notation for 3-(3-hydroxy-1-adamantyl)propyl 2,2-difluoropropanoate?
The canonical SMILES for 3-(3-hydroxy-1-adamantyl)propyl 2,2-difluoropropanoate is CC(F)(F)C(=O)OCCCC12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of 3-(3-hydroxy-1-adamantyl)propyl 2,2-difluoropropanoate?
The InChIKey is HGRKPMUYUDIEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F2O3/c1-14(17,18)13(19)21-4-2-3-15-6-11-5-12(7-15)9-16(20,8-11)10-15/h11-12,20H,2-10H2,1H3.
What are the key properties of 3-(3-hydroxy-1-adamantyl)propyl 2,2-difluoropropanoate?
3-(3-hydroxy-1-adamantyl)propyl 2,2-difluoropropanoate has a molecular weight of 302.36 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxy-1-adamantyl)propyl 2,2-difluoropropanoate is sourced from PubChem (CID 58372405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).