1-cyclohexyl-4-(1-iodopropyl)benzene;formic acid

C16H23IO2 — CID 145198458

IUPAC1-cyclohexyl-4-(1-iodopropyl)benzene;formic acid
SMILESCCC(I)c1ccc(C2CCCCC2)cc1.O=CO
InChIInChI=1S/C15H21I.CH2O2/c1-2-15(16)14-10-8-13(9-11-14)12-6-4-3-5-7-12;2-1-3/h8-12,15H,2-7H2,1H3;1H,(H,2,3)
InChIKeyNRXYEOIBIQRGRU-UHFFFAOYSA-N
MW374.26 g/mol
LogP5.32
Rot. Bonds3

About 1-cyclohexyl-4-(1-iodopropyl)benzene;formic acid

1-cyclohexyl-4-(1-iodopropyl)benzene;formic acid (PubChem CID 145198458) has the molecular formula C16H23IO2 and a molecular weight of 374.26 g/mol. Its IUPAC name is 1-cyclohexyl-4-(1-iodopropyl)benzene;formic acid.

Molecular Properties

Compound Name1-cyclohexyl-4-(1-iodopropyl)benzene;formic acid
PubChem CID145198458
Molecular FormulaC16H23IO2
Molecular Weight374.26 g/mol
Exact Mass374.07
IUPAC Name1-cyclohexyl-4-(1-iodopropyl)benzene;formic acid
SMILESCCC(I)c1ccc(C2CCCCC2)cc1.O=CO
InChIInChI=1S/C15H21I.CH2O2/c1-2-15(16)14-10-8-13(9-11-14)12-6-4-3-5-7-12;2-1-3/h8-12,15H,2-7H2,1H3;1H,(H,2,3)
InChIKeyNRXYEOIBIQRGRU-UHFFFAOYSA-N
XLogP5.32
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.26
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 1-cyclohexyl-4-(1-iodopropyl)benzene;formic acid?
The IUPAC name of 1-cyclohexyl-4-(1-iodopropyl)benzene;formic acid (CID 145198458) is 1-cyclohexyl-4-(1-iodopropyl)benzene;formic acid.
What is the SMILES notation for 1-cyclohexyl-4-(1-iodopropyl)benzene;formic acid?
The canonical SMILES for 1-cyclohexyl-4-(1-iodopropyl)benzene;formic acid is CCC(I)c1ccc(C2CCCCC2)cc1.O=CO.
What is the InChIKey of 1-cyclohexyl-4-(1-iodopropyl)benzene;formic acid?
The InChIKey is NRXYEOIBIQRGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21I.CH2O2/c1-2-15(16)14-10-8-13(9-11-14)12-6-4-3-5-7-12;2-1-3/h8-12,15H,2-7H2,1H3;1H,(H,2,3).
What are the key properties of 1-cyclohexyl-4-(1-iodopropyl)benzene;formic acid?
1-cyclohexyl-4-(1-iodopropyl)benzene;formic acid has a molecular weight of 374.26 g/mol, XLogP of 5.32, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-4-(1-iodopropyl)benzene;formic acid is sourced from PubChem (CID 145198458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).