4-O-(2,2-difluoropropyl) 1-O-(2-methyl-2-adamantyl) 2-methylidenebutanedioate

C19H26F2O4 — CID 89113961

IUPAC4-O-(2,2-difluoropropyl) 1-O-(2-methyl-2-adamantyl) 2-methylidenebutanedioate
SMILESC=C(CC(=O)OCC(C)(F)F)C(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C19H26F2O4/c1-11(4-16(22)24-10-18(2,20)21)17(23)25-19(3)14-6-12-5-13(8-14)9-15(19)7-12/h12-15H,1,4-10H2,2-3H3
InChIKeyMAXWRDXMONTYOG-UHFFFAOYSA-N
MW356.41 g/mol
LogP3.89
Rot. Bonds6

About 4-O-(2,2-difluoropropyl) 1-O-(2-methyl-2-adamantyl) 2-methylidenebutanedioate

4-O-(2,2-difluoropropyl) 1-O-(2-methyl-2-adamantyl) 2-methylidenebutanedioate (PubChem CID 89113961) has the molecular formula C19H26F2O4 and a molecular weight of 356.41 g/mol. Its IUPAC name is 4-O-(2,2-difluoropropyl) 1-O-(2-methyl-2-adamantyl) 2-methylidenebutanedioate.

Molecular Properties

Compound Name4-O-(2,2-difluoropropyl) 1-O-(2-methyl-2-adamantyl) 2-methylidenebutanedioate
PubChem CID89113961
Molecular FormulaC19H26F2O4
Molecular Weight356.41 g/mol
Exact Mass356.18
IUPAC Name4-O-(2,2-difluoropropyl) 1-O-(2-methyl-2-adamantyl) 2-methylidenebutanedioate
SMILESC=C(CC(=O)OCC(C)(F)F)C(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C19H26F2O4/c1-11(4-16(22)24-10-18(2,20)21)17(23)25-19(3)14-6-12-5-13(8-14)9-15(19)7-12/h12-15H,1,4-10H2,2-3H3
InChIKeyMAXWRDXMONTYOG-UHFFFAOYSA-N
XLogP3.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-O-(2,2-difluoropropyl) 1-O-(2-methyl-2-adamantyl) 2-methylidenebutanedioate 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

ethane;(2-methyl-2-adamantyl) 2-(trifluoromethyl)prop-2-enoate
CID 143714438
[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(trifluoromethyl)prop-2-enoate
CID 58975618
(2-methyl-2-adamantyl) 3,3-difluoro-2-oxobutanoate
CID 157132443
(2-methyl-2-adamantyl) 2-fluoroprop-2-enoate
CID 58662880
[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 3-methylbut-3-enoate
CID 91052466
1-O-[1-(2-adamantyloxy)ethyl] 4-O-(2,2-difluoropropyl) 2-methylidenebutanedioate;1-O-(2-adamantyloxymethyl) 4-O-(2,2-difluoropropyl) 2-methylidenebutanedioate;carbanylium;1-O-(1-cyclohexyloxyethyl) 4-O-(2,2-difluoropropyl) 2-methylidenebutanedioate;1-O-(cyclohexyloxymethyl) 4-O-(2,2-difluoropropyl) 2-methylidenebutanedioate;4-O-(2,2-difluoropropyl) 1-O-(1-ethylcyclopentyl) 2-methylidenebutanedioate;4-O-(2,2-difluoropropyl) 1-O-(2-methyl-2-adamantyl) 2-methylidenebutanedioate;4-O-(2,2-difluoropropyl) 1-O-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-methylidenebutanedioate;4-O-(2,2-difluoropropyl) 1-O-(2-propan-2-yl-2-adamantyl) 2-methylidenebutanedioate;4-O-(2,2-difluoropropyl) 1-O-(1-propan-2-ylcyclopentyl) 2-methylidenebutanedioate
CID 158872385
(2-methyl-2-adamantyl) 2-chloroacetate
CID 10332006
1,1-difluoro-2-[2-hydroxy-2-methyl-3-[(2-methyl-2-adamantyl)oxy]-3-oxopropoxy]-2-oxoethanesulfonic acid
CID 89409829
(2-methyl-2-adamantyl) 3-iodo-2,2-dimethylpropanoate
CID 148630811
hafnium;helium;methane;2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]ethyl 2-methylprop-2-enoate
CID 162080101
4-O-(2,2-difluoropropyl) 1-O-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylidenebutanedioate
CID 89114045
(2-methyl-2-adamantyl) 2,3-dimethylbutanoate
CID 20756287

Frequently Asked Questions

What is the IUPAC name of 4-O-(2,2-difluoropropyl) 1-O-(2-methyl-2-adamantyl) 2-methylidenebutanedioate?
The IUPAC name of 4-O-(2,2-difluoropropyl) 1-O-(2-methyl-2-adamantyl) 2-methylidenebutanedioate (CID 89113961) is 4-O-(2,2-difluoropropyl) 1-O-(2-methyl-2-adamantyl) 2-methylidenebutanedioate.
What is the SMILES notation for 4-O-(2,2-difluoropropyl) 1-O-(2-methyl-2-adamantyl) 2-methylidenebutanedioate?
The canonical SMILES for 4-O-(2,2-difluoropropyl) 1-O-(2-methyl-2-adamantyl) 2-methylidenebutanedioate is C=C(CC(=O)OCC(C)(F)F)C(=O)OC1(C)C2CC3CC(C2)CC1C3.
What is the InChIKey of 4-O-(2,2-difluoropropyl) 1-O-(2-methyl-2-adamantyl) 2-methylidenebutanedioate?
The InChIKey is MAXWRDXMONTYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F2O4/c1-11(4-16(22)24-10-18(2,20)21)17(23)25-19(3)14-6-12-5-13(8-14)9-15(19)7-12/h12-15H,1,4-10H2,2-3H3.
What are the key properties of 4-O-(2,2-difluoropropyl) 1-O-(2-methyl-2-adamantyl) 2-methylidenebutanedioate?
4-O-(2,2-difluoropropyl) 1-O-(2-methyl-2-adamantyl) 2-methylidenebutanedioate has a molecular weight of 356.41 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2,2-difluoropropyl) 1-O-(2-methyl-2-adamantyl) 2-methylidenebutanedioate is sourced from PubChem (CID 89113961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).