(3-methyl-2-oxaspiro[4.5]decan-1-yl) 2-iodobutanoate

C14H23IO3 — CID 129168497

IUPAC(3-methyl-2-oxaspiro[4.5]decan-1-yl) 2-iodobutanoate
SMILESCCC(I)C(=O)OC1OC(C)CC12CCCCC2
InChIInChI=1S/C14H23IO3/c1-3-11(15)12(16)18-13-14(9-10(2)17-13)7-5-4-6-8-14/h10-11,13H,3-9H2,1-2H3
InChIKeyQECZFYJKJNLNMS-UHFFFAOYSA-N
MW366.24 g/mol
LogP3.83
Rot. Bonds3

About (3-methyl-2-oxaspiro[4.5]decan-1-yl) 2-iodobutanoate

(3-methyl-2-oxaspiro[4.5]decan-1-yl) 2-iodobutanoate (PubChem CID 129168497) has the molecular formula C14H23IO3 and a molecular weight of 366.24 g/mol. Its IUPAC name is (3-methyl-2-oxaspiro[4.5]decan-1-yl) 2-iodobutanoate.

Molecular Properties

Compound Name(3-methyl-2-oxaspiro[4.5]decan-1-yl) 2-iodobutanoate
PubChem CID129168497
Molecular FormulaC14H23IO3
Molecular Weight366.24 g/mol
Exact Mass366.07
IUPAC Name(3-methyl-2-oxaspiro[4.5]decan-1-yl) 2-iodobutanoate
SMILESCCC(I)C(=O)OC1OC(C)CC12CCCCC2
InChIInChI=1S/C14H23IO3/c1-3-11(15)12(16)18-13-14(9-10(2)17-13)7-5-4-6-8-14/h10-11,13H,3-9H2,1-2H3
InChIKeyQECZFYJKJNLNMS-UHFFFAOYSA-N
XLogP3.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.24
LogP ≤ 53.83
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'}

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Related Compounds

(3-methyl-2-oxaspiro[4.5]decan-1-yl) 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate
CID 154559870
acetyl acetate;methane;3-methyl-2-oxaspiro[4.5]decan-1-ol;(3-methyl-2-oxaspiro[4.5]decan-1-yl) acetate
CID 160715093
(3-methyl-2-oxaspiro[4.5]decan-1-yl) 2-ethyl-2,4,4-trimethylhexanoate
CID 123682100
(1-ethylcyclohexyl) 2-iodobutanoate
CID 130346146
1,3-dimethyl-2-oxaspiro[4.5]decane
CID 58143079
[1-(2-methylbutan-2-yl)cyclohexyl] 2-iodobutanoate
CID 126664053
1,2-bis(1-hydroxycyclopentyl)ethyl 2-iodobutanoate
CID 129121555
cyclohexylmethyl 2-iodobutanoate
CID 137452878
(5-ethyl-5-hydroxy-2-bicyclo[2.2.1]heptanyl) 2-iodobutanoate
CID 129121739
[1-[1,1,1,3,3,3-hexafluoro-2-(2-methylpropanoyloxy)propan-2-yl]cyclohexyl] 2-iodobutanoate
CID 155096352
[2-(hydroxymethyl)-2-adamantyl]methyl 2-iodobutanoate
CID 129121870
2-cyclohexylbutan-2-yl 2-iodobutanoate
CID 134565455

Frequently Asked Questions

What is the IUPAC name of (3-methyl-2-oxaspiro[4.5]decan-1-yl) 2-iodobutanoate?
The IUPAC name of (3-methyl-2-oxaspiro[4.5]decan-1-yl) 2-iodobutanoate (CID 129168497) is (3-methyl-2-oxaspiro[4.5]decan-1-yl) 2-iodobutanoate.
What is the SMILES notation for (3-methyl-2-oxaspiro[4.5]decan-1-yl) 2-iodobutanoate?
The canonical SMILES for (3-methyl-2-oxaspiro[4.5]decan-1-yl) 2-iodobutanoate is CCC(I)C(=O)OC1OC(C)CC12CCCCC2.
What is the InChIKey of (3-methyl-2-oxaspiro[4.5]decan-1-yl) 2-iodobutanoate?
The InChIKey is QECZFYJKJNLNMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23IO3/c1-3-11(15)12(16)18-13-14(9-10(2)17-13)7-5-4-6-8-14/h10-11,13H,3-9H2,1-2H3.
What are the key properties of (3-methyl-2-oxaspiro[4.5]decan-1-yl) 2-iodobutanoate?
(3-methyl-2-oxaspiro[4.5]decan-1-yl) 2-iodobutanoate has a molecular weight of 366.24 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-2-oxaspiro[4.5]decan-1-yl) 2-iodobutanoate is sourced from PubChem (CID 129168497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).