ethyl 3-iodo-2,2-dimethyl-6-propan-2-yl-3,4-dihydropyran-5-carboxylate

C13H21IO3 — CID 11035552

IUPACethyl 3-iodo-2,2-dimethyl-6-propan-2-yl-3,4-dihydropyran-5-carboxylate
SMILESCCOC(=O)C1=C(C(C)C)OC(C)(C)C(I)C1
InChIInChI=1S/C13H21IO3/c1-6-16-12(15)9-7-10(14)13(4,5)17-11(9)8(2)3/h8,10H,6-7H2,1-5H3
InChIKeyCKHUCMAYGFKJDO-UHFFFAOYSA-N
MW352.21 g/mol
LogP3.46
Rot. Bonds3

About ethyl 3-iodo-2,2-dimethyl-6-propan-2-yl-3,4-dihydropyran-5-carboxylate

ethyl 3-iodo-2,2-dimethyl-6-propan-2-yl-3,4-dihydropyran-5-carboxylate (PubChem CID 11035552) has the molecular formula C13H21IO3 and a molecular weight of 352.21 g/mol. Its IUPAC name is ethyl 3-iodo-2,2-dimethyl-6-propan-2-yl-3,4-dihydropyran-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-iodo-2,2-dimethyl-6-propan-2-yl-3,4-dihydropyran-5-carboxylate
PubChem CID11035552
Molecular FormulaC13H21IO3
Molecular Weight352.21 g/mol
Exact Mass352.05
IUPAC Nameethyl 3-iodo-2,2-dimethyl-6-propan-2-yl-3,4-dihydropyran-5-carboxylate
SMILESCCOC(=O)C1=C(C(C)C)OC(C)(C)C(I)C1
InChIInChI=1S/C13H21IO3/c1-6-16-12(15)9-7-10(14)13(4,5)17-11(9)8(2)3/h8,10H,6-7H2,1-5H3
InChIKeyCKHUCMAYGFKJDO-UHFFFAOYSA-N
XLogP3.46
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.21
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 3-iodo-2,2-dimethyl-6-propan-2-yl-3,4-dihydropyran-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tetraethyl 1,4-dihydropyrazine-2,3,5,6-tetracarboxylate
CID 154144676
diethyl 2,7-dimethyl-1,6-dioxaspiro[4.4]nona-2,7-diene-3,8-dicarboxylate
CID 15175272
ethyl 2-(5,5-dimethyl-2-oxooxolan-3-yl)cyclopentene-1-carboxylate
CID 100993845
ethyl 3-methyl-2-nitro-4-propan-2-ylcyclopenta-1,3-diene-1-carboxylate
CID 163986179
ethyl (3aS,6aS)-2,6a-dimethyl-5-oxo-3a,4-dihydrofuro[2,3-b]furan-3-carboxylate
CID 15175283
ethyl 3-ethyl-2,2,5-trimethyl-3H-furan-4-carboxylate
CID 10774906
2-O-ethyl 1-O-propyl 5-ethyl-3,3,4-trimethylcyclohexene-1,2-dicarboxylate
CID 146562634
ethyl 2-aminocyclopropene-1-carboxylate
CID 54193100
ethyl 2-ethynyl-2,5-dimethyl-3H-furan-4-carboxylate
CID 12865633
ethyl (2R,3S)-2,4,4-trimethyl-5-oxo-2-propan-2-yloxolane-3-carboxylate
CID 15145481
diethyl 6-methylcyclohepta-1,3-diene-1,2-dicarboxylate
CID 66809538
diethyl 2,6-dimethyl-1,4-dihydropyridin-1-ium-3,5-dicarboxylate
CID 58624989

Frequently Asked Questions

What is the IUPAC name of ethyl 3-iodo-2,2-dimethyl-6-propan-2-yl-3,4-dihydropyran-5-carboxylate?
The IUPAC name of ethyl 3-iodo-2,2-dimethyl-6-propan-2-yl-3,4-dihydropyran-5-carboxylate (CID 11035552) is ethyl 3-iodo-2,2-dimethyl-6-propan-2-yl-3,4-dihydropyran-5-carboxylate.
What is the SMILES notation for ethyl 3-iodo-2,2-dimethyl-6-propan-2-yl-3,4-dihydropyran-5-carboxylate?
The canonical SMILES for ethyl 3-iodo-2,2-dimethyl-6-propan-2-yl-3,4-dihydropyran-5-carboxylate is CCOC(=O)C1=C(C(C)C)OC(C)(C)C(I)C1.
What is the InChIKey of ethyl 3-iodo-2,2-dimethyl-6-propan-2-yl-3,4-dihydropyran-5-carboxylate?
The InChIKey is CKHUCMAYGFKJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21IO3/c1-6-16-12(15)9-7-10(14)13(4,5)17-11(9)8(2)3/h8,10H,6-7H2,1-5H3.
What are the key properties of ethyl 3-iodo-2,2-dimethyl-6-propan-2-yl-3,4-dihydropyran-5-carboxylate?
ethyl 3-iodo-2,2-dimethyl-6-propan-2-yl-3,4-dihydropyran-5-carboxylate has a molecular weight of 352.21 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-iodo-2,2-dimethyl-6-propan-2-yl-3,4-dihydropyran-5-carboxylate is sourced from PubChem (CID 11035552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).