(2,2-dihydroxy-1-adamantyl) 2-methylprop-2-enoate

C14H20O4 — CID 66666665

IUPAC(2,2-dihydroxy-1-adamantyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC12CC3CC(CC(C3)C1(O)O)C2
InChIInChI=1S/C14H20O4/c1-8(2)12(15)18-13-6-9-3-10(7-13)5-11(4-9)14(13,16)17/h9-11,16-17H,1,3-7H2,2H3
InChIKeyJRKBABROUHSBOZ-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.37
Rot. Bonds2

About (2,2-dihydroxy-1-adamantyl) 2-methylprop-2-enoate

(2,2-dihydroxy-1-adamantyl) 2-methylprop-2-enoate (PubChem CID 66666665) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is (2,2-dihydroxy-1-adamantyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(2,2-dihydroxy-1-adamantyl) 2-methylprop-2-enoate
PubChem CID66666665
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name(2,2-dihydroxy-1-adamantyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC12CC3CC(CC(C3)C1(O)O)C2
InChIInChI=1S/C14H20O4/c1-8(2)12(15)18-13-6-9-3-10(7-13)5-11(4-9)14(13,16)17/h9-11,16-17H,1,3-7H2,2H3
InChIKeyJRKBABROUHSBOZ-UHFFFAOYSA-N
XLogP1.37
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(1-hydroxy-2-propan-2-yl-2-adamantyl) 2-methylprop-2-enoate
CID 66766626
(1,7-dihydroxy-3-tricyclo[3.3.1.03,7]nonanyl) 2-methylprop-2-enoate
CID 154557450
[(2S)-2-ethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 101419322
[5-(2,2-difluoroacetyl)oxy-2-propan-2-yl-2-adamantyl] 2-methylprop-2-enoate
CID 88887731
(2,2-dihydroxy-1-adamantyl) formate
CID 91606280
(2-cyclohexyl-2-adamantyl) 2-methylprop-2-enoate
CID 58887066
1-tricyclo[3.2.1.02,7]octanyl 2-methylprop-2-enoate
CID 155725185
2-[2-methyl-2-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonic acid
CID 129061928
(2'-methyl-2,5'-spirobi[bicyclo[2.2.1]heptane]-2'-yl) 2-methylprop-2-enoate
CID 20700758
1-adamantyl 2-methylprop-2-enoate;tert-butyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 131721837
(2-cyclohexyl-1-adamantyl) 2-methylprop-2-enoate
CID 156808490
(3-bromo-1-adamantyl) 2-methylprop-2-enoate
CID 70404847

Frequently Asked Questions

What is the IUPAC name of (2,2-dihydroxy-1-adamantyl) 2-methylprop-2-enoate?
The IUPAC name of (2,2-dihydroxy-1-adamantyl) 2-methylprop-2-enoate (CID 66666665) is (2,2-dihydroxy-1-adamantyl) 2-methylprop-2-enoate.
What is the SMILES notation for (2,2-dihydroxy-1-adamantyl) 2-methylprop-2-enoate?
The canonical SMILES for (2,2-dihydroxy-1-adamantyl) 2-methylprop-2-enoate is C=C(C)C(=O)OC12CC3CC(CC(C3)C1(O)O)C2.
What is the InChIKey of (2,2-dihydroxy-1-adamantyl) 2-methylprop-2-enoate?
The InChIKey is JRKBABROUHSBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-8(2)12(15)18-13-6-9-3-10(7-13)5-11(4-9)14(13,16)17/h9-11,16-17H,1,3-7H2,2H3.
What are the key properties of (2,2-dihydroxy-1-adamantyl) 2-methylprop-2-enoate?
(2,2-dihydroxy-1-adamantyl) 2-methylprop-2-enoate has a molecular weight of 252.31 g/mol, XLogP of 1.37, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dihydroxy-1-adamantyl) 2-methylprop-2-enoate is sourced from PubChem (CID 66666665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).