(2-methyl-2-adamantyl) prop-2-enoate;2-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]ethyl prop-2-enoate;3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl prop-2-enoate

C39H49F13O11 — CID 158039792

IUPAC(2-methyl-2-adamantyl) prop-2-enoate;2-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]ethyl prop-2-enoate;3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl prop-2-enoate
SMILESC=CC(=O)OC1(C)C2CC3CC(C2)CC1C3.C=CC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.C=CC(=O)OCCOCCOCCOCCOC(=O)C=C
InChIInChI=1S/C14H22O7.C14H20O2.C11H7F13O2/c1-3-13(15)20-11-9-18-7-5-17-6-8-19-10-12-21-14(16)4-2;1-3-13(15)16-14(2)11-5-9-4-10(7-11)8-12(14)6-9;1-2-5(25)26-4-3-6(12,13)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h3-4H,1-2,5-12H2;3,9-12H,1,4-8H2,2H3;2H,1,3-4H2
InChIKeyFIFAHFKWNBHPSG-UHFFFAOYSA-N
MW940.78 g/mol
LogP8.27
Rot. Bonds24

About (2-methyl-2-adamantyl) prop-2-enoate;2-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]ethyl prop-2-enoate;3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl prop-2-enoate

(2-methyl-2-adamantyl) prop-2-enoate;2-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]ethyl prop-2-enoate;3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl prop-2-enoate (PubChem CID 158039792) has the molecular formula C39H49F13O11 and a molecular weight of 940.78 g/mol. Its IUPAC name is (2-methyl-2-adamantyl) prop-2-enoate;2-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]ethyl prop-2-enoate;3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl prop-2-enoate.

Molecular Properties

Compound Name(2-methyl-2-adamantyl) prop-2-enoate;2-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]ethyl prop-2-enoate;3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl prop-2-enoate
PubChem CID158039792
Molecular FormulaC39H49F13O11
Molecular Weight940.78 g/mol
Exact Mass940.31
IUPAC Name(2-methyl-2-adamantyl) prop-2-enoate;2-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]ethyl prop-2-enoate;3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl prop-2-enoate
SMILESC=CC(=O)OC1(C)C2CC3CC(C2)CC1C3.C=CC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.C=CC(=O)OCCOCCOCCOCCOC(=O)C=C
InChIInChI=1S/C14H22O7.C14H20O2.C11H7F13O2/c1-3-13(15)20-11-9-18-7-5-17-6-8-19-10-12-21-14(16)4-2;1-3-13(15)16-14(2)11-5-9-4-10(7-11)8-12(14)6-9;1-2-5(25)26-4-3-6(12,13)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h3-4H,1-2,5-12H2;3,9-12H,1,4-8H2,2H3;2H,1,3-4H2
InChIKeyFIFAHFKWNBHPSG-UHFFFAOYSA-N
XLogP8.27
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500940.78
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze (2-methyl-2-adamantyl) prop-2-enoate;2-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]ethyl prop-2-enoate;3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2,2,3,3-tetrafluoro-5-prop-2-enoyloxypentanoate
CID 88526302
5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl prop-2-enoate
CID 52991911
10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-henicosafluorononadecyl prop-2-enoate
CID 175938284
[7-(difluoromethyl)-3,3,4,4,5,5,6,6,7,8,8,8-dodecafluorooctyl] prop-2-enoate
CID 172511249
bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) but-2-enedioate
CID 2782231
(3,3,4,4,5,5,6,6,7,7,8,8-dodecafluoro-8-prop-2-enoyloxyoctyl) prop-2-enoate
CID 175891344
7,7,8,8,9,9,10,10,10-nonafluorodecyl prop-2-enoate
CID 118106898
3,3,4,4,7,7,8,8,11,11,12,12,12-tridecafluorododecyl prop-2-enoate
CID 87121766
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl prop-2-enoate
CID 3013855
(2-methyl-2-adamantyl) 2-prop-2-enoyloxypropanoate
CID 69442328
3,3,4,4,5,5,6,6,6-nonafluorohexyl (Z)-but-2-enoate
CID 124747928
1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)propan-2-yl prop-2-enoate
CID 141096135

Frequently Asked Questions

What is the IUPAC name of (2-methyl-2-adamantyl) prop-2-enoate;2-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]ethyl prop-2-enoate;3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl prop-2-enoate?
The IUPAC name of (2-methyl-2-adamantyl) prop-2-enoate;2-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]ethyl prop-2-enoate;3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl prop-2-enoate (CID 158039792) is (2-methyl-2-adamantyl) prop-2-enoate;2-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]ethyl prop-2-enoate;3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl prop-2-enoate.
What is the SMILES notation for (2-methyl-2-adamantyl) prop-2-enoate;2-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]ethyl prop-2-enoate;3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl prop-2-enoate?
The canonical SMILES for (2-methyl-2-adamantyl) prop-2-enoate;2-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]ethyl prop-2-enoate;3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl prop-2-enoate is C=CC(=O)OC1(C)C2CC3CC(C2)CC1C3.C=CC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.C=CC(=O)OCCOCCOCCOCCOC(=O)C=C.
What is the InChIKey of (2-methyl-2-adamantyl) prop-2-enoate;2-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]ethyl prop-2-enoate;3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl prop-2-enoate?
The InChIKey is FIFAHFKWNBHPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O7.C14H20O2.C11H7F13O2/c1-3-13(15)20-11-9-18-7-5-17-6-8-19-10-12-21-14(16)4-2;1-3-13(15)16-14(2)11-5-9-4-10(7-11)8-12(14)6-9;1-2-5(25)26-4-3-6(12,13)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h3-4H,1-2,5-12H2;3,9-12H,1,4-8H2,2H3;2H,1,3-4H2.
What are the key properties of (2-methyl-2-adamantyl) prop-2-enoate;2-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]ethyl prop-2-enoate;3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl prop-2-enoate?
(2-methyl-2-adamantyl) prop-2-enoate;2-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]ethyl prop-2-enoate;3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl prop-2-enoate has a molecular weight of 940.78 g/mol, XLogP of 8.27, 24 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2-adamantyl) prop-2-enoate;2-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]ethyl prop-2-enoate;3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl prop-2-enoate is sourced from PubChem (CID 158039792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).