6-[4-(4-iodocyclohexyl)cyclohexyl]oxan-3-ol

C17H29IO2 — CID 143210139

IUPAC6-[4-(4-iodocyclohexyl)cyclohexyl]oxan-3-ol
SMILESOC1CCC(C2CCC(C3CCC(I)CC3)CC2)OC1
InChIInChI=1S/C17H29IO2/c18-15-7-5-13(6-8-15)12-1-3-14(4-2-12)17-10-9-16(19)11-20-17/h12-17,19H,1-11H2
InChIKeyCDAZLJUDHSYINF-UHFFFAOYSA-N
MW392.32 g/mol
LogP4.33
Rot. Bonds2

About 6-[4-(4-iodocyclohexyl)cyclohexyl]oxan-3-ol

6-[4-(4-iodocyclohexyl)cyclohexyl]oxan-3-ol (PubChem CID 143210139) has the molecular formula C17H29IO2 and a molecular weight of 392.32 g/mol. Its IUPAC name is 6-[4-(4-iodocyclohexyl)cyclohexyl]oxan-3-ol.

Molecular Properties

Compound Name6-[4-(4-iodocyclohexyl)cyclohexyl]oxan-3-ol
PubChem CID143210139
Molecular FormulaC17H29IO2
Molecular Weight392.32 g/mol
Exact Mass392.12
IUPAC Name6-[4-(4-iodocyclohexyl)cyclohexyl]oxan-3-ol
SMILESOC1CCC(C2CCC(C3CCC(I)CC3)CC2)OC1
InChIInChI=1S/C17H29IO2/c18-15-7-5-13(6-8-15)12-1-3-14(4-2-12)17-10-9-16(19)11-20-17/h12-17,19H,1-11H2
InChIKeyCDAZLJUDHSYINF-UHFFFAOYSA-N
XLogP4.33
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.32
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-iodocyclohexyl)cyclohexyl]oxan-3-ol?
The IUPAC name of 6-[4-(4-iodocyclohexyl)cyclohexyl]oxan-3-ol (CID 143210139) is 6-[4-(4-iodocyclohexyl)cyclohexyl]oxan-3-ol.
What is the SMILES notation for 6-[4-(4-iodocyclohexyl)cyclohexyl]oxan-3-ol?
The canonical SMILES for 6-[4-(4-iodocyclohexyl)cyclohexyl]oxan-3-ol is OC1CCC(C2CCC(C3CCC(I)CC3)CC2)OC1.
What is the InChIKey of 6-[4-(4-iodocyclohexyl)cyclohexyl]oxan-3-ol?
The InChIKey is CDAZLJUDHSYINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29IO2/c18-15-7-5-13(6-8-15)12-1-3-14(4-2-12)17-10-9-16(19)11-20-17/h12-17,19H,1-11H2.
What are the key properties of 6-[4-(4-iodocyclohexyl)cyclohexyl]oxan-3-ol?
6-[4-(4-iodocyclohexyl)cyclohexyl]oxan-3-ol has a molecular weight of 392.32 g/mol, XLogP of 4.33, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-iodocyclohexyl)cyclohexyl]oxan-3-ol is sourced from PubChem (CID 143210139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).