(3-hydroxy-5,7-diiodo-1-adamantyl)methyl prop-2-enoate

C14H18I2O3 — CID 154970486

IUPAC(3-hydroxy-5,7-diiodo-1-adamantyl)methyl prop-2-enoate
SMILESC=CC(=O)OCC12CC3(O)CC(I)(CC(I)(C3)C1)C2
InChIInChI=1S/C14H18I2O3/c1-2-10(17)19-9-11-3-12(15)6-13(16,4-11)8-14(18,5-11)7-12/h2,18H,1,3-9H2
InChIKeyMSDMDEIAMJJKLJ-UHFFFAOYSA-N
MW488.10 g/mol
LogP3.16
Rot. Bonds3

About (3-hydroxy-5,7-diiodo-1-adamantyl)methyl prop-2-enoate

(3-hydroxy-5,7-diiodo-1-adamantyl)methyl prop-2-enoate (PubChem CID 154970486) has the molecular formula C14H18I2O3 and a molecular weight of 488.10 g/mol. Its IUPAC name is (3-hydroxy-5,7-diiodo-1-adamantyl)methyl prop-2-enoate.

Molecular Properties

Compound Name(3-hydroxy-5,7-diiodo-1-adamantyl)methyl prop-2-enoate
PubChem CID154970486
Molecular FormulaC14H18I2O3
Molecular Weight488.10 g/mol
Exact Mass487.93
IUPAC Name(3-hydroxy-5,7-diiodo-1-adamantyl)methyl prop-2-enoate
SMILESC=CC(=O)OCC12CC3(O)CC(I)(CC(I)(C3)C1)C2
InChIInChI=1S/C14H18I2O3/c1-2-10(17)19-9-11-3-12(15)6-13(16,4-11)8-14(18,5-11)7-12/h2,18H,1,3-9H2
InChIKeyMSDMDEIAMJJKLJ-UHFFFAOYSA-N
XLogP3.16
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.10
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3,5-dihydroxy-1-adamantyl)methyl prop-2-enoate
CID 141258730
[1,2,2-tris(hydroxymethyl)cyclodecyl]methyl prop-2-enoate
CID 118386791
dimethyl 5-methyl-7-(prop-2-enoyloxymethyl)adamantane-1,3-dicarboxylate
CID 141091731
5-(hydroxymethyl)-7-iodoadamantane-1,3-diol
CID 176847841
[3-(prop-2-enoyloxymethyl)oxetan-3-yl]methyl prop-2-enoate
CID 172769604
hydroxymethyl prop-2-enoate;hydrate
CID 88522890
methane;prop-2-enyl prop-2-enoate
CID 87568259
(4-ethyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methyl prop-2-enoate
CID 71325039
[2-hydroxy-1,3,3-tris(prop-2-enoyloxymethyl)cyclohexyl]methyl prop-2-enoate
CID 68606821
ethyl prop-2-enoate;hydroiodide
CID 159738872
ethyl prop-2-enoate;hydrochloride
CID 87359594
ethyl prop-2-enoate;sulfane
CID 157093783

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-5,7-diiodo-1-adamantyl)methyl prop-2-enoate?
The IUPAC name of (3-hydroxy-5,7-diiodo-1-adamantyl)methyl prop-2-enoate (CID 154970486) is (3-hydroxy-5,7-diiodo-1-adamantyl)methyl prop-2-enoate.
What is the SMILES notation for (3-hydroxy-5,7-diiodo-1-adamantyl)methyl prop-2-enoate?
The canonical SMILES for (3-hydroxy-5,7-diiodo-1-adamantyl)methyl prop-2-enoate is C=CC(=O)OCC12CC3(O)CC(I)(CC(I)(C3)C1)C2.
What is the InChIKey of (3-hydroxy-5,7-diiodo-1-adamantyl)methyl prop-2-enoate?
The InChIKey is MSDMDEIAMJJKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18I2O3/c1-2-10(17)19-9-11-3-12(15)6-13(16,4-11)8-14(18,5-11)7-12/h2,18H,1,3-9H2.
What are the key properties of (3-hydroxy-5,7-diiodo-1-adamantyl)methyl prop-2-enoate?
(3-hydroxy-5,7-diiodo-1-adamantyl)methyl prop-2-enoate has a molecular weight of 488.10 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-5,7-diiodo-1-adamantyl)methyl prop-2-enoate is sourced from PubChem (CID 154970486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).