trans-(1R,3S)-3-(iodomethyl)-1-(2-methoxyethoxymethoxymethyl)-1,2,2-trimethylcyclopentane

C14H27IO3 — CID 134896373

IUPACtrans-(1R,3S)-3-(iodomethyl)-1-(2-methoxyethoxymethoxymethyl)-1,2,2-trimethylcyclopentane
SMILESCOCCOCOC[C@]1(C)CC[C@H](CI)C1(C)C
InChIInChI=1S/C14H27IO3/c1-13(2)12(9-15)5-6-14(13,3)10-18-11-17-8-7-16-4/h12H,5-11H2,1-4H3/t12-,14+/m1/s1
InChIKeyUKFIMSCRBYPSNY-OCCSQVGLSA-N
MW370.27 g/mol
LogP3.50
Rot. Bonds8

About trans-(1R,3S)-3-(iodomethyl)-1-(2-methoxyethoxymethoxymethyl)-1,2,2-trimethylcyclopentane

trans-(1R,3S)-3-(iodomethyl)-1-(2-methoxyethoxymethoxymethyl)-1,2,2-trimethylcyclopentane (PubChem CID 134896373) has the molecular formula C14H27IO3 and a molecular weight of 370.27 g/mol. Its IUPAC name is trans-(1R,3S)-3-(iodomethyl)-1-(2-methoxyethoxymethoxymethyl)-1,2,2-trimethylcyclopentane.

Molecular Properties

Compound Nametrans-(1R,3S)-3-(iodomethyl)-1-(2-methoxyethoxymethoxymethyl)-1,2,2-trimethylcyclopentane
PubChem CID134896373
Molecular FormulaC14H27IO3
Molecular Weight370.27 g/mol
Exact Mass370.10
IUPAC Nametrans-(1R,3S)-3-(iodomethyl)-1-(2-methoxyethoxymethoxymethyl)-1,2,2-trimethylcyclopentane
SMILESCOCCOCOC[C@]1(C)CC[C@H](CI)C1(C)C
InChIInChI=1S/C14H27IO3/c1-13(2)12(9-15)5-6-14(13,3)10-18-11-17-8-7-16-4/h12H,5-11H2,1-4H3/t12-,14+/m1/s1
InChIKeyUKFIMSCRBYPSNY-OCCSQVGLSA-N
XLogP3.50
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.27
LogP ≤ 53.50
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S)-3-(iodomethyl)-1-(2-methoxyethoxymethoxymethyl)-1,2,2-trimethylcyclopentane?
The IUPAC name of trans-(1R,3S)-3-(iodomethyl)-1-(2-methoxyethoxymethoxymethyl)-1,2,2-trimethylcyclopentane (CID 134896373) is trans-(1R,3S)-3-(iodomethyl)-1-(2-methoxyethoxymethoxymethyl)-1,2,2-trimethylcyclopentane.
What is the SMILES notation for trans-(1R,3S)-3-(iodomethyl)-1-(2-methoxyethoxymethoxymethyl)-1,2,2-trimethylcyclopentane?
The canonical SMILES for trans-(1R,3S)-3-(iodomethyl)-1-(2-methoxyethoxymethoxymethyl)-1,2,2-trimethylcyclopentane is COCCOCOC[C@]1(C)CC[C@H](CI)C1(C)C.
What is the InChIKey of trans-(1R,3S)-3-(iodomethyl)-1-(2-methoxyethoxymethoxymethyl)-1,2,2-trimethylcyclopentane?
The InChIKey is UKFIMSCRBYPSNY-OCCSQVGLSA-N. The full InChI is InChI=1S/C14H27IO3/c1-13(2)12(9-15)5-6-14(13,3)10-18-11-17-8-7-16-4/h12H,5-11H2,1-4H3/t12-,14+/m1/s1.
What are the key properties of trans-(1R,3S)-3-(iodomethyl)-1-(2-methoxyethoxymethoxymethyl)-1,2,2-trimethylcyclopentane?
trans-(1R,3S)-3-(iodomethyl)-1-(2-methoxyethoxymethoxymethyl)-1,2,2-trimethylcyclopentane has a molecular weight of 370.27 g/mol, XLogP of 3.50, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3S)-3-(iodomethyl)-1-(2-methoxyethoxymethoxymethyl)-1,2,2-trimethylcyclopentane is sourced from PubChem (CID 134896373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).