4-(4-iodo-4-methylcyclohexyl)oxybenzaldehyde

C14H17IO2 — CID 144776944

IUPAC4-(4-iodo-4-methylcyclohexyl)oxybenzaldehyde
SMILESCC1(I)CCC(Oc2ccc(C=O)cc2)CC1
InChIInChI=1S/C14H17IO2/c1-14(15)8-6-13(7-9-14)17-12-4-2-11(10-16)3-5-12/h2-5,10,13H,6-9H2,1H3
InChIKeyYZCPISFEHHZCOH-UHFFFAOYSA-N
MW344.19 g/mol
LogP4.01
Rot. Bonds3

About 4-(4-iodo-4-methylcyclohexyl)oxybenzaldehyde

4-(4-iodo-4-methylcyclohexyl)oxybenzaldehyde (PubChem CID 144776944) has the molecular formula C14H17IO2 and a molecular weight of 344.19 g/mol. Its IUPAC name is 4-(4-iodo-4-methylcyclohexyl)oxybenzaldehyde.

Molecular Properties

Compound Name4-(4-iodo-4-methylcyclohexyl)oxybenzaldehyde
PubChem CID144776944
Molecular FormulaC14H17IO2
Molecular Weight344.19 g/mol
Exact Mass344.03
IUPAC Name4-(4-iodo-4-methylcyclohexyl)oxybenzaldehyde
SMILESCC1(I)CCC(Oc2ccc(C=O)cc2)CC1
InChIInChI=1S/C14H17IO2/c1-14(15)8-6-13(7-9-14)17-12-4-2-11(10-16)3-5-12/h2-5,10,13H,6-9H2,1H3
InChIKeyYZCPISFEHHZCOH-UHFFFAOYSA-N
XLogP4.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.19
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 4-(4-iodo-4-methylcyclohexyl)oxybenzaldehyde?
The IUPAC name of 4-(4-iodo-4-methylcyclohexyl)oxybenzaldehyde (CID 144776944) is 4-(4-iodo-4-methylcyclohexyl)oxybenzaldehyde.
What is the SMILES notation for 4-(4-iodo-4-methylcyclohexyl)oxybenzaldehyde?
The canonical SMILES for 4-(4-iodo-4-methylcyclohexyl)oxybenzaldehyde is CC1(I)CCC(Oc2ccc(C=O)cc2)CC1.
What is the InChIKey of 4-(4-iodo-4-methylcyclohexyl)oxybenzaldehyde?
The InChIKey is YZCPISFEHHZCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17IO2/c1-14(15)8-6-13(7-9-14)17-12-4-2-11(10-16)3-5-12/h2-5,10,13H,6-9H2,1H3.
What are the key properties of 4-(4-iodo-4-methylcyclohexyl)oxybenzaldehyde?
4-(4-iodo-4-methylcyclohexyl)oxybenzaldehyde has a molecular weight of 344.19 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-iodo-4-methylcyclohexyl)oxybenzaldehyde is sourced from PubChem (CID 144776944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).