2-[(E)-1-iodo-3-(2-methylspiro[3.3]heptan-2-yl)prop-1-enoxy]oxane

C16H25IO2 — CID 88809531

IUPAC2-[(E)-1-iodo-3-(2-methylspiro[3.3]heptan-2-yl)prop-1-enoxy]oxane
SMILESCC1(C/C=C(/I)OC2CCCCO2)CC2(CCC2)C1
InChIInChI=1S/C16H25IO2/c1-15(11-16(12-15)7-4-8-16)9-6-13(17)19-14-5-2-3-10-18-14/h6,14H,2-5,7-12H2,1H3/b13-6-
InChIKeyBBMDZDZMCCWBHQ-MLPAPPSSSA-N
MW376.28 g/mol
LogP5.17
Rot. Bonds4

About 2-[(E)-1-iodo-3-(2-methylspiro[3.3]heptan-2-yl)prop-1-enoxy]oxane

2-[(E)-1-iodo-3-(2-methylspiro[3.3]heptan-2-yl)prop-1-enoxy]oxane (PubChem CID 88809531) has the molecular formula C16H25IO2 and a molecular weight of 376.28 g/mol. Its IUPAC name is 2-[(E)-1-iodo-3-(2-methylspiro[3.3]heptan-2-yl)prop-1-enoxy]oxane.

Molecular Properties

Compound Name2-[(E)-1-iodo-3-(2-methylspiro[3.3]heptan-2-yl)prop-1-enoxy]oxane
PubChem CID88809531
Molecular FormulaC16H25IO2
Molecular Weight376.28 g/mol
Exact Mass376.09
IUPAC Name2-[(E)-1-iodo-3-(2-methylspiro[3.3]heptan-2-yl)prop-1-enoxy]oxane
SMILESCC1(C/C=C(/I)OC2CCCCO2)CC2(CCC2)C1
InChIInChI=1S/C16H25IO2/c1-15(11-16(12-15)7-4-8-16)9-6-13(17)19-14-5-2-3-10-18-14/h6,14H,2-5,7-12H2,1H3/b13-6-
InChIKeyBBMDZDZMCCWBHQ-MLPAPPSSSA-N
XLogP5.17
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.28
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-1-iodo-5,5-dimethyloct-1-enoxy]oxane
CID 88618382
oxan-2-yl 2,2-dimethylpropanoate
CID 10679121
methyl 1-(oxan-2-yloxy)cyclobutane-1-carboxylate
CID 169100738
1-(oxan-2-yloxymethyl)cyclobutan-1-ol
CID 175776398
2-(1-iodonon-2-en-2-yloxy)oxane
CID 57013558
oxan-2-yl 2-methylbut-2-enoate
CID 68809756
oxan-2-yl 2-bromo-2-methylpropanoate
CID 12570457
oxan-2-yl adamantane-1-carboxylate
CID 22723774
3-(oxan-2-yloxy)tetradec-2-enal
CID 173358094
oxan-2-yl butanoate
CID 14932559
tert-butyl 1-(oxan-2-yloxymethyl)cyclopropane-1-carboxylate
CID 143065428
2-[(1,4-dimethylcyclohexyl)methoxy]oxane
CID 15471073

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-1-iodo-3-(2-methylspiro[3.3]heptan-2-yl)prop-1-enoxy]oxane?
The IUPAC name of 2-[(E)-1-iodo-3-(2-methylspiro[3.3]heptan-2-yl)prop-1-enoxy]oxane (CID 88809531) is 2-[(E)-1-iodo-3-(2-methylspiro[3.3]heptan-2-yl)prop-1-enoxy]oxane.
What is the SMILES notation for 2-[(E)-1-iodo-3-(2-methylspiro[3.3]heptan-2-yl)prop-1-enoxy]oxane?
The canonical SMILES for 2-[(E)-1-iodo-3-(2-methylspiro[3.3]heptan-2-yl)prop-1-enoxy]oxane is CC1(C/C=C(/I)OC2CCCCO2)CC2(CCC2)C1.
What is the InChIKey of 2-[(E)-1-iodo-3-(2-methylspiro[3.3]heptan-2-yl)prop-1-enoxy]oxane?
The InChIKey is BBMDZDZMCCWBHQ-MLPAPPSSSA-N. The full InChI is InChI=1S/C16H25IO2/c1-15(11-16(12-15)7-4-8-16)9-6-13(17)19-14-5-2-3-10-18-14/h6,14H,2-5,7-12H2,1H3/b13-6-.
What are the key properties of 2-[(E)-1-iodo-3-(2-methylspiro[3.3]heptan-2-yl)prop-1-enoxy]oxane?
2-[(E)-1-iodo-3-(2-methylspiro[3.3]heptan-2-yl)prop-1-enoxy]oxane has a molecular weight of 376.28 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1-iodo-3-(2-methylspiro[3.3]heptan-2-yl)prop-1-enoxy]oxane is sourced from PubChem (CID 88809531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).