iodo 5-(2-methoxy-2-oxoethyl)adamantane-2-carboxylate

C14H19IO4 — CID 146557860

IUPACiodo 5-(2-methoxy-2-oxoethyl)adamantane-2-carboxylate
SMILESCOC(=O)CC12CC3CC(C1)C(C(=O)OI)C(C3)C2
InChIInChI=1S/C14H19IO4/c1-18-11(16)7-14-4-8-2-9(5-14)12(13(17)19-15)10(3-8)6-14/h8-10,12H,2-7H2,1H3
InChIKeyIJDNKGSTBSFNOY-UHFFFAOYSA-N
MW378.21 g/mol
LogP2.89
Rot. Bonds3

About iodo 5-(2-methoxy-2-oxoethyl)adamantane-2-carboxylate

iodo 5-(2-methoxy-2-oxoethyl)adamantane-2-carboxylate (PubChem CID 146557860) has the molecular formula C14H19IO4 and a molecular weight of 378.21 g/mol. Its IUPAC name is iodo 5-(2-methoxy-2-oxoethyl)adamantane-2-carboxylate.

Molecular Properties

Compound Nameiodo 5-(2-methoxy-2-oxoethyl)adamantane-2-carboxylate
PubChem CID146557860
Molecular FormulaC14H19IO4
Molecular Weight378.21 g/mol
Exact Mass378.03
IUPAC Nameiodo 5-(2-methoxy-2-oxoethyl)adamantane-2-carboxylate
SMILESCOC(=O)CC12CC3CC(C1)C(C(=O)OI)C(C3)C2
InChIInChI=1S/C14H19IO4/c1-18-11(16)7-14-4-8-2-9(5-14)12(13(17)19-15)10(3-8)6-14/h8-10,12H,2-7H2,1H3
InChIKeyIJDNKGSTBSFNOY-UHFFFAOYSA-N
XLogP2.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.21
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of iodo 5-(2-methoxy-2-oxoethyl)adamantane-2-carboxylate?
The IUPAC name of iodo 5-(2-methoxy-2-oxoethyl)adamantane-2-carboxylate (CID 146557860) is iodo 5-(2-methoxy-2-oxoethyl)adamantane-2-carboxylate.
What is the SMILES notation for iodo 5-(2-methoxy-2-oxoethyl)adamantane-2-carboxylate?
The canonical SMILES for iodo 5-(2-methoxy-2-oxoethyl)adamantane-2-carboxylate is COC(=O)CC12CC3CC(C1)C(C(=O)OI)C(C3)C2.
What is the InChIKey of iodo 5-(2-methoxy-2-oxoethyl)adamantane-2-carboxylate?
The InChIKey is IJDNKGSTBSFNOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19IO4/c1-18-11(16)7-14-4-8-2-9(5-14)12(13(17)19-15)10(3-8)6-14/h8-10,12H,2-7H2,1H3.
What are the key properties of iodo 5-(2-methoxy-2-oxoethyl)adamantane-2-carboxylate?
iodo 5-(2-methoxy-2-oxoethyl)adamantane-2-carboxylate has a molecular weight of 378.21 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iodo 5-(2-methoxy-2-oxoethyl)adamantane-2-carboxylate is sourced from PubChem (CID 146557860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).