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

C17H22F4O4 — CID 91714796

IUPAC4-O-(2-adamantyl) 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate
SMILESO=C(CCC(=O)OC1C2CC3CC(C2)CC1C3)OCC(F)(F)C(F)F
InChIInChI=1S/C17H22F4O4/c18-16(19)17(20,21)8-24-13(22)1-2-14(23)25-15-11-4-9-3-10(6-11)7-12(15)5-9/h9-12,15-16H,1-8H2
InChIKeyAQYZKYDQOJJBCZ-UHFFFAOYSA-N
MW366.35 g/mol
LogP3.58
Rot. Bonds7

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

4-O-(2-adamantyl) 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate (PubChem CID 91714796) has the molecular formula C17H22F4O4 and a molecular weight of 366.35 g/mol. Its IUPAC name is 4-O-(2-adamantyl) 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate.

Molecular Properties

Compound Name4-O-(2-adamantyl) 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate
PubChem CID91714796
Molecular FormulaC17H22F4O4
Molecular Weight366.35 g/mol
Exact Mass366.15
IUPAC Name4-O-(2-adamantyl) 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate
SMILESO=C(CCC(=O)OC1C2CC3CC(C2)CC1C3)OCC(F)(F)C(F)F
InChIInChI=1S/C17H22F4O4/c18-16(19)17(20,21)8-24-13(22)1-2-14(23)25-15-11-4-9-3-10(6-11)7-12(15)5-9/h9-12,15-16H,1-8H2
InChIKeyAQYZKYDQOJJBCZ-UHFFFAOYSA-N
XLogP3.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.35
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Adamantyl trifluoroacetate
CID 11107689
Succinic acid, 1,1,1-trifluoroprop-2-yl adamant-2-yl ester
CID 91714795
Succinic acid, 2,2,3,3,4,4,5,5-octafluoropentyl adamant-2-yl ester
CID 91714797
Succinic acid, (adamant-1-yl)methyl 2,2,3,3-tetrafluoropropyl ester
CID 91715175
Succinic acid, (adamant-1-yl)methyl 2,2,3,3,4,4,5,5-octafluoropentyl ester
CID 91715185
Succinic acid, 2-(adamant-1-yl)ethyl 2,2,3,3-tetrafluoropropyl ester
CID 91715240
Succinic acid, 2-(adamant-1-yl)ethyl 2,2,3,3,4,4,5,5-octafluoropentyl ester
CID 91715241
Succinic acid, 2-adamantyl ethyl ester
CID 91714826
Heptafluorobutanoic acid, 2-adamantyl ester
CID 584186
Pentafluoropropionic acid, 2-adamantyl ester
CID 584188
Glutaric acid, adamant-2-yl 1,1,1-trifluoroprop-2-yl ester
CID 91714798
Glutaric acid, adamant-2-yl 2,2,3,3-tetrafluoropropyl ester
CID 91714799

Frequently Asked Questions

What is the IUPAC name of 4-O-(2-adamantyl) 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate?
The IUPAC name of 4-O-(2-adamantyl) 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate (CID 91714796) is 4-O-(2-adamantyl) 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate.
What is the SMILES notation for 4-O-(2-adamantyl) 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate?
The canonical SMILES for 4-O-(2-adamantyl) 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate is O=C(CCC(=O)OC1C2CC3CC(C2)CC1C3)OCC(F)(F)C(F)F.
What is the InChIKey of 4-O-(2-adamantyl) 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate?
The InChIKey is AQYZKYDQOJJBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F4O4/c18-16(19)17(20,21)8-24-13(22)1-2-14(23)25-15-11-4-9-3-10(6-11)7-12(15)5-9/h9-12,15-16H,1-8H2.
What are the key properties of 4-O-(2-adamantyl) 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate?
4-O-(2-adamantyl) 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate has a molecular weight of 366.35 g/mol, XLogP of 3.58, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2-adamantyl) 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate is sourced from PubChem (CID 91714796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).