tert-butyl 2-[6-[(E)-2-iodoethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate

C14H23IO4 — CID 11394928

IUPACtert-butyl 2-[6-[(E)-2-iodoethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
SMILESCC(C)(C)OC(=O)CC1CC(/C=C/I)OC(C)(C)O1
InChIInChI=1S/C14H23IO4/c1-13(2,3)19-12(16)9-11-8-10(6-7-15)17-14(4,5)18-11/h6-7,10-11H,8-9H2,1-5H3/b7-6+
InChIKeyRMHLMCRMFNOHBO-VOTSOKGWSA-N
MW382.24 g/mol
LogP3.58
Rot. Bonds3

About tert-butyl 2-[6-[(E)-2-iodoethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate

tert-butyl 2-[6-[(E)-2-iodoethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate (PubChem CID 11394928) has the molecular formula C14H23IO4 and a molecular weight of 382.24 g/mol. Its IUPAC name is tert-butyl 2-[6-[(E)-2-iodoethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[6-[(E)-2-iodoethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
PubChem CID11394928
Molecular FormulaC14H23IO4
Molecular Weight382.24 g/mol
Exact Mass382.06
IUPAC Nametert-butyl 2-[6-[(E)-2-iodoethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
SMILESCC(C)(C)OC(=O)CC1CC(/C=C/I)OC(C)(C)O1
InChIInChI=1S/C14H23IO4/c1-13(2,3)19-12(16)9-11-8-10(6-7-15)17-14(4,5)18-11/h6-7,10-11H,8-9H2,1-5H3/b7-6+
InChIKeyRMHLMCRMFNOHBO-VOTSOKGWSA-N
XLogP3.58
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.24
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(4R)-6-[(E)-2-[bis(3-methylbutan-2-yl)boranyl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 134886770
tert-butyl 2-[(4R,6S)-6-[(E)-2-[chloro(dimethyl)silyl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 135007967
Ethyl 5-(oxan-2-yloxy)hept-6-enoate
CID 138975792
methyl 2-[(4R,6S)-6-ethenyl-1,3-dioxan-4-yl]acetate
CID 138980614
tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-prop-1-en-2-yl-1,3-dioxan-4-yl]acetate
CID 162401199
tert-butyl 2-[(4S,6R)-6-ethenyl-5,5-difluoro-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 71534451
tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-[(E)-2-tributylstannylethenyl]-1,3-dioxan-4-yl]acetate
CID 11734269
6-Ethenyl-2,2-dimethyl-1,3-dioxane-4-acetic acid, ethyl ester
CID 14402913
ethyl 2-((4S,6R)-2,2-dimethyl-6-vinyl-1,3-dioxan-4-yl)acetate
CID 14402914
2,2-dimethyl-4-methoxycarbonylmethyl-6-[E-2-(tributylstannyl)ethenyl]-1,3-dioxane
CID 19759826
tert-butyl 2-[2,2-dimethyl-6-[(E)-2-tributylstannylethenyl]-1,3-dioxan-4-yl]acetate
CID 19759840
2-(6-Ethenyl-2,2-dimethyl-1,3-dioxan-4-yl)acetic acid
CID 19900528

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-[(E)-2-iodoethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
The IUPAC name of tert-butyl 2-[6-[(E)-2-iodoethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate (CID 11394928) is tert-butyl 2-[6-[(E)-2-iodoethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate.
What is the SMILES notation for tert-butyl 2-[6-[(E)-2-iodoethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
The canonical SMILES for tert-butyl 2-[6-[(E)-2-iodoethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate is CC(C)(C)OC(=O)CC1CC(/C=C/I)OC(C)(C)O1.
What is the InChIKey of tert-butyl 2-[6-[(E)-2-iodoethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
The InChIKey is RMHLMCRMFNOHBO-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H23IO4/c1-13(2,3)19-12(16)9-11-8-10(6-7-15)17-14(4,5)18-11/h6-7,10-11H,8-9H2,1-5H3/b7-6+.
What are the key properties of tert-butyl 2-[6-[(E)-2-iodoethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
tert-butyl 2-[6-[(E)-2-iodoethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate has a molecular weight of 382.24 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[6-[(E)-2-iodoethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate is sourced from PubChem (CID 11394928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).