1-O-(2,2-difluoropropyl) 4-O-[5-(hydroxymethyl)-2-adamantyl] butanedioate

C18H26F2O5 — CID 71142900

IUPAC1-O-(2,2-difluoropropyl) 4-O-[5-(hydroxymethyl)-2-adamantyl] butanedioate
SMILESCC(F)(F)COC(=O)CCC(=O)OC1C2CC3CC1CC(CO)(C3)C2
InChIInChI=1S/C18H26F2O5/c1-17(19,20)10-24-14(22)2-3-15(23)25-16-12-4-11-5-13(16)8-18(6-11,7-12)9-21/h11-13,16,21H,2-10H2,1H3
InChIKeyGMMSIQHZHWWIMO-UHFFFAOYSA-N
MW360.40 g/mol
LogP2.70
Rot. Bonds7

About 1-O-(2,2-difluoropropyl) 4-O-[5-(hydroxymethyl)-2-adamantyl] butanedioate

1-O-(2,2-difluoropropyl) 4-O-[5-(hydroxymethyl)-2-adamantyl] butanedioate (PubChem CID 71142900) has the molecular formula C18H26F2O5 and a molecular weight of 360.40 g/mol. Its IUPAC name is 1-O-(2,2-difluoropropyl) 4-O-[5-(hydroxymethyl)-2-adamantyl] butanedioate.

Molecular Properties

Compound Name1-O-(2,2-difluoropropyl) 4-O-[5-(hydroxymethyl)-2-adamantyl] butanedioate
PubChem CID71142900
Molecular FormulaC18H26F2O5
Molecular Weight360.40 g/mol
Exact Mass360.17
IUPAC Name1-O-(2,2-difluoropropyl) 4-O-[5-(hydroxymethyl)-2-adamantyl] butanedioate
SMILESCC(F)(F)COC(=O)CCC(=O)OC1C2CC3CC1CC(CO)(C3)C2
InChIInChI=1S/C18H26F2O5/c1-17(19,20)10-24-14(22)2-3-15(23)25-16-12-4-11-5-13(16)8-18(6-11,7-12)9-21/h11-13,16,21H,2-10H2,1H3
InChIKeyGMMSIQHZHWWIMO-UHFFFAOYSA-N
XLogP2.70
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-O-(2,2-difluoropropyl) 4-O-[5-(hydroxymethyl)-2-adamantyl] butanedioate?
The IUPAC name of 1-O-(2,2-difluoropropyl) 4-O-[5-(hydroxymethyl)-2-adamantyl] butanedioate (CID 71142900) is 1-O-(2,2-difluoropropyl) 4-O-[5-(hydroxymethyl)-2-adamantyl] butanedioate.
What is the SMILES notation for 1-O-(2,2-difluoropropyl) 4-O-[5-(hydroxymethyl)-2-adamantyl] butanedioate?
The canonical SMILES for 1-O-(2,2-difluoropropyl) 4-O-[5-(hydroxymethyl)-2-adamantyl] butanedioate is CC(F)(F)COC(=O)CCC(=O)OC1C2CC3CC1CC(CO)(C3)C2.
What is the InChIKey of 1-O-(2,2-difluoropropyl) 4-O-[5-(hydroxymethyl)-2-adamantyl] butanedioate?
The InChIKey is GMMSIQHZHWWIMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F2O5/c1-17(19,20)10-24-14(22)2-3-15(23)25-16-12-4-11-5-13(16)8-18(6-11,7-12)9-21/h11-13,16,21H,2-10H2,1H3.
What are the key properties of 1-O-(2,2-difluoropropyl) 4-O-[5-(hydroxymethyl)-2-adamantyl] butanedioate?
1-O-(2,2-difluoropropyl) 4-O-[5-(hydroxymethyl)-2-adamantyl] butanedioate has a molecular weight of 360.40 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2,2-difluoropropyl) 4-O-[5-(hydroxymethyl)-2-adamantyl] butanedioate is sourced from PubChem (CID 71142900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).