[3,5-dihydroxy-2-(trifluoromethyl)-1-adamantyl] prop-2-enoate

C14H17F3O4 — CID 91144035

IUPAC[3,5-dihydroxy-2-(trifluoromethyl)-1-adamantyl] prop-2-enoate
SMILESC=CC(=O)OC12CC3CC(O)(CC(O)(C3)C1C(F)(F)F)C2
InChIInChI=1S/C14H17F3O4/c1-2-9(18)21-13-5-8-3-11(19,7-13)6-12(20,4-8)10(13)14(15,16)17/h2,8,10,19-20H,1,3-7H2
InChIKeyQZINYLBNOFRAIW-UHFFFAOYSA-N
MW306.28 g/mol
LogP1.70
Rot. Bonds2

About [3,5-dihydroxy-2-(trifluoromethyl)-1-adamantyl] prop-2-enoate

[3,5-dihydroxy-2-(trifluoromethyl)-1-adamantyl] prop-2-enoate (PubChem CID 91144035) has the molecular formula C14H17F3O4 and a molecular weight of 306.28 g/mol. Its IUPAC name is [3,5-dihydroxy-2-(trifluoromethyl)-1-adamantyl] prop-2-enoate.

Molecular Properties

Compound Name[3,5-dihydroxy-2-(trifluoromethyl)-1-adamantyl] prop-2-enoate
PubChem CID91144035
Molecular FormulaC14H17F3O4
Molecular Weight306.28 g/mol
Exact Mass306.11
IUPAC Name[3,5-dihydroxy-2-(trifluoromethyl)-1-adamantyl] prop-2-enoate
SMILESC=CC(=O)OC12CC3CC(O)(CC(O)(C3)C1C(F)(F)F)C2
InChIInChI=1S/C14H17F3O4/c1-2-9(18)21-13-5-8-3-11(19,7-13)6-12(20,4-8)10(13)14(15,16)17/h2,8,10,19-20H,1,3-7H2
InChIKeyQZINYLBNOFRAIW-UHFFFAOYSA-N
XLogP1.70
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[(3,5-dihydroxy-2-methyl-1-adamantyl)oxy]-2-oxoethyl] prop-2-enoate;[2-[(3-hydroxy-2-methyl-1-adamantyl)oxy]-2-oxoethyl] prop-2-enoate
CID 91509195
(3,5-dihydroxy-1-adamantyl)methyl prop-2-enoate
CID 141258730
(3,5-dihydroxy-2,7-dimethyl-1-adamantyl) 2-methylprop-2-enoate;(3,5-dihydroxy-2-methyl-1-adamantyl) 2-methylprop-2-enoate;(3,5-dihydroxy-2-methyl-1-adamantyl) prop-2-enoate;(3-hydroxy-2,5-dimethyl-1-adamantyl) 2-methylprop-2-enoate;(3-hydroxy-2,5-dimethyl-1-adamantyl) prop-2-enoate;(3-hydroxy-5,7-dimethyl-1-adamantyl) prop-2-enoate;(3-hydroxy-2-methyl-1-adamantyl) 2-methylprop-2-enoate;(3-hydroxy-2-methyl-1-adamantyl) prop-2-enoate;(3,5,7-trihydroxy-2-methyl-1-adamantyl) 2-methylprop-2-enoate;(3,5,7-trihydroxy-2-methyl-1-adamantyl) prop-2-enoate
CID 161336418
[2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethyl] prop-2-enoate;(3,5-dihydroxy-2,7-dimethyl-1-adamantyl) 2-methylprop-2-enoate;(3,5-dihydroxy-2,7-dimethyl-1-adamantyl) prop-2-enoate;(3,5-dihydroxy-2-methyl-1-adamantyl) 2-methylprop-2-enoate;(3,5-dihydroxy-2-methyl-1-adamantyl) prop-2-enoate;[2-oxo-2-[(3,5,7-trihydroxy-1-adamantyl)oxy]ethyl] 2-methylprop-2-enoate;[2-oxo-2-[(3,5,7-trihydroxy-1-adamantyl)oxy]ethyl] prop-2-enoate;(3,5,7-trihydroxy-2-methyl-1-adamantyl) 2-methylprop-2-enoate;(3,5,7-trihydroxy-2-methyl-1-adamantyl) prop-2-enoate
CID 159964358
(2-hydroxy-1-bicyclo[2.2.1]heptanyl) prop-2-enoate
CID 140551082
(5-hydroxy-1-tricyclo[3.3.1.03,7]nonanyl) prop-2-enoate
CID 154537210
ethane;(2-methyl-1-adamantyl) prop-2-enoate
CID 174890860
(3-buta-1,3-dien-2-yloxy-5-prop-2-enoyloxy-1-adamantyl) prop-2-enoate
CID 88927997
(5,7-dihydroxy-2,3-dimethyl-1-adamantyl) 2-methylprop-2-enoate;(5,7-dihydroxy-2,3-dimethyl-1-adamantyl) prop-2-enoate;(2,3-dimethyl-1-adamantyl) 2-methylprop-2-enoate;(2,3-dimethyl-1-adamantyl) prop-2-enoate;(5-hydroxy-2,3-dimethyl-1-adamantyl) 2-methylprop-2-enoate;(5-hydroxy-2,3-dimethyl-1-adamantyl) prop-2-enoate;(2,3,5-trimethyl-1-adamantyl) 2-methylprop-2-enoate;(3,5,7-trimethyl-1-adamantyl) 2-methylprop-2-enoate;(2,3,5-trimethyl-1-adamantyl) prop-2-enoate;(3,5,7-trimethyl-1-adamantyl) prop-2-enoate
CID 160606904
[3-(trifluoromethylsulfonyloxy)-1-adamantyl] prop-2-enoate
CID 87738306
(2-ethyl-1-adamantyl) prop-2-enoate
CID 66603448
butyl 3-hydroxy-5-prop-2-enoyloxyadamantane-1-carboxylate
CID 22986505

Frequently Asked Questions

What is the IUPAC name of [3,5-dihydroxy-2-(trifluoromethyl)-1-adamantyl] prop-2-enoate?
The IUPAC name of [3,5-dihydroxy-2-(trifluoromethyl)-1-adamantyl] prop-2-enoate (CID 91144035) is [3,5-dihydroxy-2-(trifluoromethyl)-1-adamantyl] prop-2-enoate.
What is the SMILES notation for [3,5-dihydroxy-2-(trifluoromethyl)-1-adamantyl] prop-2-enoate?
The canonical SMILES for [3,5-dihydroxy-2-(trifluoromethyl)-1-adamantyl] prop-2-enoate is C=CC(=O)OC12CC3CC(O)(CC(O)(C3)C1C(F)(F)F)C2.
What is the InChIKey of [3,5-dihydroxy-2-(trifluoromethyl)-1-adamantyl] prop-2-enoate?
The InChIKey is QZINYLBNOFRAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3O4/c1-2-9(18)21-13-5-8-3-11(19,7-13)6-12(20,4-8)10(13)14(15,16)17/h2,8,10,19-20H,1,3-7H2.
What are the key properties of [3,5-dihydroxy-2-(trifluoromethyl)-1-adamantyl] prop-2-enoate?
[3,5-dihydroxy-2-(trifluoromethyl)-1-adamantyl] prop-2-enoate has a molecular weight of 306.28 g/mol, XLogP of 1.70, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dihydroxy-2-(trifluoromethyl)-1-adamantyl] prop-2-enoate is sourced from PubChem (CID 91144035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).