11-(iodomethyl)-11,14,14-trimethyl-7,8,12,13,17-pentaoxaspiro[5.11]heptadecane

C16H29IO5 — CID 101229506

IUPAC11-(iodomethyl)-11,14,14-trimethyl-7,8,12,13,17-pentaoxaspiro[5.11]heptadecane
SMILESCC1(C)CCOC2(CCCCC2)OOCCC(C)(CI)OO1
InChIInChI=1S/C16H29IO5/c1-14(2)9-11-18-16(7-5-4-6-8-16)22-19-12-10-15(3,13-17)21-20-14/h4-13H2,1-3H3
InChIKeyWUWMVWJWSCVZTH-UHFFFAOYSA-N
MW428.31 g/mol
LogP4.33
Rot. Bonds1

About 11-(iodomethyl)-11,14,14-trimethyl-7,8,12,13,17-pentaoxaspiro[5.11]heptadecane

11-(iodomethyl)-11,14,14-trimethyl-7,8,12,13,17-pentaoxaspiro[5.11]heptadecane (PubChem CID 101229506) has the molecular formula C16H29IO5 and a molecular weight of 428.31 g/mol. Its IUPAC name is 11-(iodomethyl)-11,14,14-trimethyl-7,8,12,13,17-pentaoxaspiro[5.11]heptadecane.

Molecular Properties

Compound Name11-(iodomethyl)-11,14,14-trimethyl-7,8,12,13,17-pentaoxaspiro[5.11]heptadecane
PubChem CID101229506
Molecular FormulaC16H29IO5
Molecular Weight428.31 g/mol
Exact Mass428.11
IUPAC Name11-(iodomethyl)-11,14,14-trimethyl-7,8,12,13,17-pentaoxaspiro[5.11]heptadecane
SMILESCC1(C)CCOC2(CCCCC2)OOCCC(C)(CI)OO1
InChIInChI=1S/C16H29IO5/c1-14(2)9-11-18-16(7-5-4-6-8-16)22-19-12-10-15(3,13-17)21-20-14/h4-13H2,1-3H3
InChIKeyWUWMVWJWSCVZTH-UHFFFAOYSA-N
XLogP4.33
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.31
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-(iodomethyl)-11,14,14-trimethyl-7,8,12,13,17-pentaoxaspiro[5.11]heptadecane?
The IUPAC name of 11-(iodomethyl)-11,14,14-trimethyl-7,8,12,13,17-pentaoxaspiro[5.11]heptadecane (CID 101229506) is 11-(iodomethyl)-11,14,14-trimethyl-7,8,12,13,17-pentaoxaspiro[5.11]heptadecane.
What is the SMILES notation for 11-(iodomethyl)-11,14,14-trimethyl-7,8,12,13,17-pentaoxaspiro[5.11]heptadecane?
The canonical SMILES for 11-(iodomethyl)-11,14,14-trimethyl-7,8,12,13,17-pentaoxaspiro[5.11]heptadecane is CC1(C)CCOC2(CCCCC2)OOCCC(C)(CI)OO1.
What is the InChIKey of 11-(iodomethyl)-11,14,14-trimethyl-7,8,12,13,17-pentaoxaspiro[5.11]heptadecane?
The InChIKey is WUWMVWJWSCVZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29IO5/c1-14(2)9-11-18-16(7-5-4-6-8-16)22-19-12-10-15(3,13-17)21-20-14/h4-13H2,1-3H3.
What are the key properties of 11-(iodomethyl)-11,14,14-trimethyl-7,8,12,13,17-pentaoxaspiro[5.11]heptadecane?
11-(iodomethyl)-11,14,14-trimethyl-7,8,12,13,17-pentaoxaspiro[5.11]heptadecane has a molecular weight of 428.31 g/mol, XLogP of 4.33, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(iodomethyl)-11,14,14-trimethyl-7,8,12,13,17-pentaoxaspiro[5.11]heptadecane is sourced from PubChem (CID 101229506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).