[5-(2,2-difluoroacetyl)oxy-2-propan-2-yl-2-adamantyl] 2-methylprop-2-enoate

C19H26F2O4 — CID 88887731

IUPAC[5-(2,2-difluoroacetyl)oxy-2-propan-2-yl-2-adamantyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(C(C)C)C2CC3CC1CC(OC(=O)C(F)F)(C3)C2
InChIInChI=1S/C19H26F2O4/c1-10(2)16(22)25-19(11(3)4)13-5-12-6-14(19)9-18(7-12,8-13)24-17(23)15(20)21/h11-15H,1,5-9H2,2-4H3
InChIKeyBQAVSPIMTZXSOM-UHFFFAOYSA-N
MW356.41 g/mol
LogP3.89
Rot. Bonds5

About [5-(2,2-difluoroacetyl)oxy-2-propan-2-yl-2-adamantyl] 2-methylprop-2-enoate

[5-(2,2-difluoroacetyl)oxy-2-propan-2-yl-2-adamantyl] 2-methylprop-2-enoate (PubChem CID 88887731) has the molecular formula C19H26F2O4 and a molecular weight of 356.41 g/mol. Its IUPAC name is [5-(2,2-difluoroacetyl)oxy-2-propan-2-yl-2-adamantyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[5-(2,2-difluoroacetyl)oxy-2-propan-2-yl-2-adamantyl] 2-methylprop-2-enoate
PubChem CID88887731
Molecular FormulaC19H26F2O4
Molecular Weight356.41 g/mol
Exact Mass356.18
IUPAC Name[5-(2,2-difluoroacetyl)oxy-2-propan-2-yl-2-adamantyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(C(C)C)C2CC3CC1CC(OC(=O)C(F)F)(C3)C2
InChIInChI=1S/C19H26F2O4/c1-10(2)16(22)25-19(11(3)4)13-5-12-6-14(19)9-18(7-12,8-13)24-17(23)15(20)21/h11-15H,1,5-9H2,2-4H3
InChIKeyBQAVSPIMTZXSOM-UHFFFAOYSA-N
XLogP3.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
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'}

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Related Compounds

1-adamantyl 2,2-difluoroacetate
CID 58225853
(2-butan-2-yl-5-methoxy-2-adamantyl) 2-methylprop-2-enoate
CID 58734760
(1-hydroxy-2-propan-2-yl-2-adamantyl) 2-methylprop-2-enoate
CID 66766626
(2,2-dihydroxy-1-adamantyl) 2-methylprop-2-enoate
CID 66666665
bis(1-adamantyl) 2,4-dimethyl-3-oxopentanedioate
CID 10972269
4-O-(1-adamantyl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate
CID 90440465
[5-(2-methylprop-2-enoyloxy)-2-(2,2,3,3,4,4,5,5,5-nonafluoropentanoyloxy)-2-adamantyl] 2,2,3,3,4,4,5,5,5-nonafluoropentanoate
CID 87413036
(2-propan-2-yl-2-adamantyl) 2-methylbut-2-enoate
CID 162348120
1-adamantyl 2-methylprop-2-enoate;tert-butyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 131721837
[3-(2,2,2-trifluoroacetyl)oxy-1-adamantyl] 2-methylprop-2-enoate
CID 58079089
(5-methyl-2-propan-2-yl-2-adamantyl) prop-2-enoate
CID 58734607
(5-fluoro-2-propan-2-yl-2-adamantyl) prop-2-enoate
CID 58734807

Frequently Asked Questions

What is the IUPAC name of [5-(2,2-difluoroacetyl)oxy-2-propan-2-yl-2-adamantyl] 2-methylprop-2-enoate?
The IUPAC name of [5-(2,2-difluoroacetyl)oxy-2-propan-2-yl-2-adamantyl] 2-methylprop-2-enoate (CID 88887731) is [5-(2,2-difluoroacetyl)oxy-2-propan-2-yl-2-adamantyl] 2-methylprop-2-enoate.
What is the SMILES notation for [5-(2,2-difluoroacetyl)oxy-2-propan-2-yl-2-adamantyl] 2-methylprop-2-enoate?
The canonical SMILES for [5-(2,2-difluoroacetyl)oxy-2-propan-2-yl-2-adamantyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1(C(C)C)C2CC3CC1CC(OC(=O)C(F)F)(C3)C2.
What is the InChIKey of [5-(2,2-difluoroacetyl)oxy-2-propan-2-yl-2-adamantyl] 2-methylprop-2-enoate?
The InChIKey is BQAVSPIMTZXSOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F2O4/c1-10(2)16(22)25-19(11(3)4)13-5-12-6-14(19)9-18(7-12,8-13)24-17(23)15(20)21/h11-15H,1,5-9H2,2-4H3.
What are the key properties of [5-(2,2-difluoroacetyl)oxy-2-propan-2-yl-2-adamantyl] 2-methylprop-2-enoate?
[5-(2,2-difluoroacetyl)oxy-2-propan-2-yl-2-adamantyl] 2-methylprop-2-enoate has a molecular weight of 356.41 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,2-difluoroacetyl)oxy-2-propan-2-yl-2-adamantyl] 2-methylprop-2-enoate is sourced from PubChem (CID 88887731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).