dimethyl (3S)-3-butoxy-4-(iodomethyl)cyclopentane-1,1-dicarboxylate

C14H23IO5 — CID 135000891

IUPACdimethyl (3S)-3-butoxy-4-(iodomethyl)cyclopentane-1,1-dicarboxylate
SMILESCCCCO[C@H]1CC(C(=O)OC)(C(=O)OC)CC1CI
InChIInChI=1S/C14H23IO5/c1-4-5-6-20-11-8-14(12(16)18-2,13(17)19-3)7-10(11)9-15/h10-11H,4-9H2,1-3H3/t10?,11-/m0/s1
InChIKeyIDLHHJLXIRMEOY-DTIOYNMSSA-N
MW398.24 g/mol
LogP2.35
Rot. Bonds7

About dimethyl (3S)-3-butoxy-4-(iodomethyl)cyclopentane-1,1-dicarboxylate

dimethyl (3S)-3-butoxy-4-(iodomethyl)cyclopentane-1,1-dicarboxylate (PubChem CID 135000891) has the molecular formula C14H23IO5 and a molecular weight of 398.24 g/mol. Its IUPAC name is dimethyl (3S)-3-butoxy-4-(iodomethyl)cyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3S)-3-butoxy-4-(iodomethyl)cyclopentane-1,1-dicarboxylate
PubChem CID135000891
Molecular FormulaC14H23IO5
Molecular Weight398.24 g/mol
Exact Mass398.06
IUPAC Namedimethyl (3S)-3-butoxy-4-(iodomethyl)cyclopentane-1,1-dicarboxylate
SMILESCCCCO[C@H]1CC(C(=O)OC)(C(=O)OC)CC1CI
InChIInChI=1S/C14H23IO5/c1-4-5-6-20-11-8-14(12(16)18-2,13(17)19-3)7-10(11)9-15/h10-11H,4-9H2,1-3H3/t10?,11-/m0/s1
InChIKeyIDLHHJLXIRMEOY-DTIOYNMSSA-N
XLogP2.35
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.24
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (3S)-3-butoxy-4-(iodomethyl)cyclopentane-1,1-dicarboxylate?
The IUPAC name of dimethyl (3S)-3-butoxy-4-(iodomethyl)cyclopentane-1,1-dicarboxylate (CID 135000891) is dimethyl (3S)-3-butoxy-4-(iodomethyl)cyclopentane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl (3S)-3-butoxy-4-(iodomethyl)cyclopentane-1,1-dicarboxylate?
The canonical SMILES for dimethyl (3S)-3-butoxy-4-(iodomethyl)cyclopentane-1,1-dicarboxylate is CCCCO[C@H]1CC(C(=O)OC)(C(=O)OC)CC1CI.
What is the InChIKey of dimethyl (3S)-3-butoxy-4-(iodomethyl)cyclopentane-1,1-dicarboxylate?
The InChIKey is IDLHHJLXIRMEOY-DTIOYNMSSA-N. The full InChI is InChI=1S/C14H23IO5/c1-4-5-6-20-11-8-14(12(16)18-2,13(17)19-3)7-10(11)9-15/h10-11H,4-9H2,1-3H3/t10?,11-/m0/s1.
What are the key properties of dimethyl (3S)-3-butoxy-4-(iodomethyl)cyclopentane-1,1-dicarboxylate?
dimethyl (3S)-3-butoxy-4-(iodomethyl)cyclopentane-1,1-dicarboxylate has a molecular weight of 398.24 g/mol, XLogP of 2.35, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3S)-3-butoxy-4-(iodomethyl)cyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 135000891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).