ethyl 2-[2-hydroxy-6-(iodomethyl)oxan-2-yl]acetate

C10H17IO4 — CID 11823627

IUPACethyl 2-[2-hydroxy-6-(iodomethyl)oxan-2-yl]acetate
SMILESCCOC(=O)CC1(O)CCCC(CI)O1
InChIInChI=1S/C10H17IO4/c1-2-14-9(12)6-10(13)5-3-4-8(7-11)15-10/h8,13H,2-7H2,1H3
InChIKeyMGRKXGLUKCLCID-UHFFFAOYSA-N
MW328.15 g/mol
LogP1.63
Rot. Bonds4

About ethyl 2-[2-hydroxy-6-(iodomethyl)oxan-2-yl]acetate

ethyl 2-[2-hydroxy-6-(iodomethyl)oxan-2-yl]acetate (PubChem CID 11823627) has the molecular formula C10H17IO4 and a molecular weight of 328.15 g/mol. Its IUPAC name is ethyl 2-[2-hydroxy-6-(iodomethyl)oxan-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-hydroxy-6-(iodomethyl)oxan-2-yl]acetate
PubChem CID11823627
Molecular FormulaC10H17IO4
Molecular Weight328.15 g/mol
Exact Mass328.02
IUPAC Nameethyl 2-[2-hydroxy-6-(iodomethyl)oxan-2-yl]acetate
SMILESCCOC(=O)CC1(O)CCCC(CI)O1
InChIInChI=1S/C10H17IO4/c1-2-14-9(12)6-10(13)5-3-4-8(7-11)15-10/h8,13H,2-7H2,1H3
InChIKeyMGRKXGLUKCLCID-UHFFFAOYSA-N
XLogP1.63
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.15
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 2-(2-hydroxyoxan-2-yl)acetate
CID 10082029
2-[(2S,6S)-1,7-dioxaspiro[5.5]undecan-2-yl]acetic acid
CID 10889255
2-[(4R,6R)-2,2-dimethyl-6-pentyl-1,3-dioxan-4-yl]acetic acid
CID 25059018
2-(2-Hydroxyoxan-2-yl)acetic acid
CID 134863470
Propan-2-yl 2-(6-hydroxyoxan-2-yl)acetate
CID 134998176
methyl 2-[(4R)-2-hydroxy-4-(methoxymethoxy)oxan-2-yl]acetate
CID 135060233
(4S,6R)-6-((2S,4S)-2,4-bis(Methoxymethoxy)pentyl)-4-hydroxytetrahydro-2H-pyran-2-one
CID 145864774
Ethyl 2-(2-hydroxyoxan-2-yl)acetate
CID 11735612
beta-Tetrahydropyranyloxynonanoic acid
CID 14692539
2-(6-Ethyl-2,2-dimethyl-1,3-dioxan-4-yl)acetic acid
CID 18716201
2-[(4R,6R)-6-ethyl-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid
CID 58468444
2-[(4R,6R)-6-ethyl-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid;yttrium
CID 59996493

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-hydroxy-6-(iodomethyl)oxan-2-yl]acetate?
The IUPAC name of ethyl 2-[2-hydroxy-6-(iodomethyl)oxan-2-yl]acetate (CID 11823627) is ethyl 2-[2-hydroxy-6-(iodomethyl)oxan-2-yl]acetate.
What is the SMILES notation for ethyl 2-[2-hydroxy-6-(iodomethyl)oxan-2-yl]acetate?
The canonical SMILES for ethyl 2-[2-hydroxy-6-(iodomethyl)oxan-2-yl]acetate is CCOC(=O)CC1(O)CCCC(CI)O1.
What is the InChIKey of ethyl 2-[2-hydroxy-6-(iodomethyl)oxan-2-yl]acetate?
The InChIKey is MGRKXGLUKCLCID-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17IO4/c1-2-14-9(12)6-10(13)5-3-4-8(7-11)15-10/h8,13H,2-7H2,1H3.
What are the key properties of ethyl 2-[2-hydroxy-6-(iodomethyl)oxan-2-yl]acetate?
ethyl 2-[2-hydroxy-6-(iodomethyl)oxan-2-yl]acetate has a molecular weight of 328.15 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-hydroxy-6-(iodomethyl)oxan-2-yl]acetate is sourced from PubChem (CID 11823627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).