[2-methyl-2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxycarbonyl)butyl] adamantane-1-carboxylate

C23H29F9O4 — CID 121404691

IUPAC[2-methyl-2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxycarbonyl)butyl] adamantane-1-carboxylate
SMILESCCC(C)(COC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C23H29F9O4/c1-3-18(2,12-36-17(34)19-9-13-6-14(10-19)8-15(7-13)11-19)16(33)35-5-4-20(24,25)21(26,27)22(28,29)23(30,31)32/h13-15H,3-12H2,1-2H3
InChIKeyRKAZIYBHMLQSRU-UHFFFAOYSA-N
MW540.46 g/mol
LogP6.56
Rot. Bonds10

About [2-methyl-2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxycarbonyl)butyl] adamantane-1-carboxylate

[2-methyl-2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxycarbonyl)butyl] adamantane-1-carboxylate (PubChem CID 121404691) has the molecular formula C23H29F9O4 and a molecular weight of 540.46 g/mol. Its IUPAC name is [2-methyl-2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxycarbonyl)butyl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[2-methyl-2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxycarbonyl)butyl] adamantane-1-carboxylate
PubChem CID121404691
Molecular FormulaC23H29F9O4
Molecular Weight540.46 g/mol
Exact Mass540.19
IUPAC Name[2-methyl-2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxycarbonyl)butyl] adamantane-1-carboxylate
SMILESCCC(C)(COC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C23H29F9O4/c1-3-18(2,12-36-17(34)19-9-13-6-14(10-19)8-15(7-13)11-19)16(33)35-5-4-20(24,25)21(26,27)22(28,29)23(30,31)32/h13-15H,3-12H2,1-2H3
InChIKeyRKAZIYBHMLQSRU-UHFFFAOYSA-N
XLogP6.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.46
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-methyl-2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxycarbonyl)butyl] adamantane-1-carboxylate with MolForge

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Related Compounds

[2-(adamantane-1-carbonyloxymethyl)-3-(4-bromo-3,3,4,4-tetrafluorobutoxy)-2-methyl-3-oxopropyl] adamantane-1-carboxylate
CID 90264182
4-[3-(adamantane-1-carbonyloxy)-2-(adamantane-1-carbonyloxymethyl)-2-methylpropanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid
CID 90255522
3,3,4,4-tetrafluoropentyl adamantane-1-carboxylate
CID 58122770
4-(adamantane-1-carbonyloxy)-2,2-difluorobutanoic acid
CID 170225372
(2-bromo-2,2-difluoroethyl) adamantane-1-carboxylate
CID 59185161
2-(2-bromo-2,2-difluoroacetyl)oxyethyl adamantane-1-carboxylate
CID 164579755
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-bromo-2-methylbutanoate
CID 88547820
2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl adamantane-1-carboxylate
CID 162508356
6,6,7,7-tetrafluorooctyl adamantane-1-carboxylate
CID 89280251
2-fluorobutan-2-yl adamantane-1-carboxylate
CID 158975726
2-(1,1,2,2,3,3-hexafluorobutoxy)ethyl adamantane-1-carboxylate
CID 89280247
1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 3-O-[[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxymethyl] propanedioate
CID 89467626

Frequently Asked Questions

What is the IUPAC name of [2-methyl-2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxycarbonyl)butyl] adamantane-1-carboxylate?
The IUPAC name of [2-methyl-2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxycarbonyl)butyl] adamantane-1-carboxylate (CID 121404691) is [2-methyl-2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxycarbonyl)butyl] adamantane-1-carboxylate.
What is the SMILES notation for [2-methyl-2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxycarbonyl)butyl] adamantane-1-carboxylate?
The canonical SMILES for [2-methyl-2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxycarbonyl)butyl] adamantane-1-carboxylate is CCC(C)(COC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [2-methyl-2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxycarbonyl)butyl] adamantane-1-carboxylate?
The InChIKey is RKAZIYBHMLQSRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F9O4/c1-3-18(2,12-36-17(34)19-9-13-6-14(10-19)8-15(7-13)11-19)16(33)35-5-4-20(24,25)21(26,27)22(28,29)23(30,31)32/h13-15H,3-12H2,1-2H3.
What are the key properties of [2-methyl-2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxycarbonyl)butyl] adamantane-1-carboxylate?
[2-methyl-2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxycarbonyl)butyl] adamantane-1-carboxylate has a molecular weight of 540.46 g/mol, XLogP of 6.56, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxycarbonyl)butyl] adamantane-1-carboxylate is sourced from PubChem (CID 121404691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).