1-(iodomethyl)-1-[2-(3-methoxypropoxy)ethoxy]-4-propan-2-ylcyclohexane

C16H31IO3 — CID 103180254

IUPAC1-(iodomethyl)-1-[2-(3-methoxypropoxy)ethoxy]-4-propan-2-ylcyclohexane
SMILESCOCCCOCCOC1(CI)CCC(C(C)C)CC1
InChIInChI=1S/C16H31IO3/c1-14(2)15-5-7-16(13-17,8-6-15)20-12-11-19-10-4-9-18-3/h14-15H,4-13H2,1-3H3
InChIKeySQBGCNNQBDHAKT-UHFFFAOYSA-N
MW398.33 g/mol
LogP4.08
Rot. Bonds10

About 1-(iodomethyl)-1-[2-(3-methoxypropoxy)ethoxy]-4-propan-2-ylcyclohexane

1-(iodomethyl)-1-[2-(3-methoxypropoxy)ethoxy]-4-propan-2-ylcyclohexane (PubChem CID 103180254) has the molecular formula C16H31IO3 and a molecular weight of 398.33 g/mol. Its IUPAC name is 1-(iodomethyl)-1-[2-(3-methoxypropoxy)ethoxy]-4-propan-2-ylcyclohexane.

Molecular Properties

Compound Name1-(iodomethyl)-1-[2-(3-methoxypropoxy)ethoxy]-4-propan-2-ylcyclohexane
PubChem CID103180254
Molecular FormulaC16H31IO3
Molecular Weight398.33 g/mol
Exact Mass398.13
IUPAC Name1-(iodomethyl)-1-[2-(3-methoxypropoxy)ethoxy]-4-propan-2-ylcyclohexane
SMILESCOCCCOCCOC1(CI)CCC(C(C)C)CC1
InChIInChI=1S/C16H31IO3/c1-14(2)15-5-7-16(13-17,8-6-15)20-12-11-19-10-4-9-18-3/h14-15H,4-13H2,1-3H3
InChIKeySQBGCNNQBDHAKT-UHFFFAOYSA-N
XLogP4.08
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.33
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(iodomethyl)-1-[2-(3-methoxypropoxy)ethoxy]-4-propan-2-ylcyclohexane?
The IUPAC name of 1-(iodomethyl)-1-[2-(3-methoxypropoxy)ethoxy]-4-propan-2-ylcyclohexane (CID 103180254) is 1-(iodomethyl)-1-[2-(3-methoxypropoxy)ethoxy]-4-propan-2-ylcyclohexane.
What is the SMILES notation for 1-(iodomethyl)-1-[2-(3-methoxypropoxy)ethoxy]-4-propan-2-ylcyclohexane?
The canonical SMILES for 1-(iodomethyl)-1-[2-(3-methoxypropoxy)ethoxy]-4-propan-2-ylcyclohexane is COCCCOCCOC1(CI)CCC(C(C)C)CC1.
What is the InChIKey of 1-(iodomethyl)-1-[2-(3-methoxypropoxy)ethoxy]-4-propan-2-ylcyclohexane?
The InChIKey is SQBGCNNQBDHAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31IO3/c1-14(2)15-5-7-16(13-17,8-6-15)20-12-11-19-10-4-9-18-3/h14-15H,4-13H2,1-3H3.
What are the key properties of 1-(iodomethyl)-1-[2-(3-methoxypropoxy)ethoxy]-4-propan-2-ylcyclohexane?
1-(iodomethyl)-1-[2-(3-methoxypropoxy)ethoxy]-4-propan-2-ylcyclohexane has a molecular weight of 398.33 g/mol, XLogP of 4.08, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(iodomethyl)-1-[2-(3-methoxypropoxy)ethoxy]-4-propan-2-ylcyclohexane is sourced from PubChem (CID 103180254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).