1-O-(1-adamantylmethyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate

C18H24F4O4 — CID 91715175

IUPAC1-O-(1-adamantylmethyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate
SMILESO=C(CCC(=O)OCC(F)(F)C(F)F)OCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H24F4O4/c19-16(20)18(21,22)10-26-15(24)2-1-14(23)25-9-17-6-11-3-12(7-17)5-13(4-11)8-17/h11-13,16H,1-10H2
InChIKeyPJDDEKSQYYFRBL-UHFFFAOYSA-N
MW380.38 g/mol
LogP3.97
Rot. Bonds8

About 1-O-(1-adamantylmethyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate

1-O-(1-adamantylmethyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate (PubChem CID 91715175) has the molecular formula C18H24F4O4 and a molecular weight of 380.38 g/mol. Its IUPAC name is 1-O-(1-adamantylmethyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate.

Molecular Properties

Compound Name1-O-(1-adamantylmethyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate
PubChem CID91715175
Molecular FormulaC18H24F4O4
Molecular Weight380.38 g/mol
Exact Mass380.16
IUPAC Name1-O-(1-adamantylmethyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate
SMILESO=C(CCC(=O)OCC(F)(F)C(F)F)OCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H24F4O4/c19-16(20)18(21,22)10-26-15(24)2-1-14(23)25-9-17-6-11-3-12(7-17)5-13(4-11)8-17/h11-13,16H,1-10H2
InChIKeyPJDDEKSQYYFRBL-UHFFFAOYSA-N
XLogP3.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-(1-adamantylmethyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate?
The IUPAC name of 1-O-(1-adamantylmethyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate (CID 91715175) is 1-O-(1-adamantylmethyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate.
What is the SMILES notation for 1-O-(1-adamantylmethyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate?
The canonical SMILES for 1-O-(1-adamantylmethyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate is O=C(CCC(=O)OCC(F)(F)C(F)F)OCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-O-(1-adamantylmethyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate?
The InChIKey is PJDDEKSQYYFRBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F4O4/c19-16(20)18(21,22)10-26-15(24)2-1-14(23)25-9-17-6-11-3-12(7-17)5-13(4-11)8-17/h11-13,16H,1-10H2.
What are the key properties of 1-O-(1-adamantylmethyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate?
1-O-(1-adamantylmethyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate has a molecular weight of 380.38 g/mol, XLogP of 3.97, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(1-adamantylmethyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate is sourced from PubChem (CID 91715175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).