1-(3-iodopropoxy)-4-propan-2-ylcyclohexane

C12H23IO — CID 89043969

IUPAC1-(3-iodopropoxy)-4-propan-2-ylcyclohexane
SMILESCC(C)C1CCC(OCCCI)CC1
InChIInChI=1S/C12H23IO/c1-10(2)11-4-6-12(7-5-11)14-9-3-8-13/h10-12H,3-9H2,1-2H3
InChIKeyDTTUEFPTHCMIDO-UHFFFAOYSA-N
MW310.22 g/mol
LogP4.04
Rot. Bonds5

About 1-(3-iodopropoxy)-4-propan-2-ylcyclohexane

1-(3-iodopropoxy)-4-propan-2-ylcyclohexane (PubChem CID 89043969) has the molecular formula C12H23IO and a molecular weight of 310.22 g/mol. Its IUPAC name is 1-(3-iodopropoxy)-4-propan-2-ylcyclohexane.

Molecular Properties

Compound Name1-(3-iodopropoxy)-4-propan-2-ylcyclohexane
PubChem CID89043969
Molecular FormulaC12H23IO
Molecular Weight310.22 g/mol
Exact Mass310.08
IUPAC Name1-(3-iodopropoxy)-4-propan-2-ylcyclohexane
SMILESCC(C)C1CCC(OCCCI)CC1
InChIInChI=1S/C12H23IO/c1-10(2)11-4-6-12(7-5-11)14-9-3-8-13/h10-12H,3-9H2,1-2H3
InChIKeyDTTUEFPTHCMIDO-UHFFFAOYSA-N
XLogP4.04
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.22
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(3-iodopropoxy)-4-propan-2-ylcyclohexane?
The IUPAC name of 1-(3-iodopropoxy)-4-propan-2-ylcyclohexane (CID 89043969) is 1-(3-iodopropoxy)-4-propan-2-ylcyclohexane.
What is the SMILES notation for 1-(3-iodopropoxy)-4-propan-2-ylcyclohexane?
The canonical SMILES for 1-(3-iodopropoxy)-4-propan-2-ylcyclohexane is CC(C)C1CCC(OCCCI)CC1.
What is the InChIKey of 1-(3-iodopropoxy)-4-propan-2-ylcyclohexane?
The InChIKey is DTTUEFPTHCMIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23IO/c1-10(2)11-4-6-12(7-5-11)14-9-3-8-13/h10-12H,3-9H2,1-2H3.
What are the key properties of 1-(3-iodopropoxy)-4-propan-2-ylcyclohexane?
1-(3-iodopropoxy)-4-propan-2-ylcyclohexane has a molecular weight of 310.22 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-iodopropoxy)-4-propan-2-ylcyclohexane is sourced from PubChem (CID 89043969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).