2-cyclopentyl-4-iodo-1-methoxydodecan-3-one

C18H33IO2 — CID 89157960

IUPAC2-cyclopentyl-4-iodo-1-methoxydodecan-3-one
SMILESCCCCCCCCC(I)C(=O)C(COC)C1CCCC1
InChIInChI=1S/C18H33IO2/c1-3-4-5-6-7-8-13-17(19)18(20)16(14-21-2)15-11-9-10-12-15/h15-17H,3-14H2,1-2H3
InChIKeySZNRUFMHFCMLFG-UHFFFAOYSA-N
MW408.36 g/mol
LogP5.56
Rot. Bonds12

About 2-cyclopentyl-4-iodo-1-methoxydodecan-3-one

2-cyclopentyl-4-iodo-1-methoxydodecan-3-one (PubChem CID 89157960) has the molecular formula C18H33IO2 and a molecular weight of 408.36 g/mol. Its IUPAC name is 2-cyclopentyl-4-iodo-1-methoxydodecan-3-one.

Molecular Properties

Compound Name2-cyclopentyl-4-iodo-1-methoxydodecan-3-one
PubChem CID89157960
Molecular FormulaC18H33IO2
Molecular Weight408.36 g/mol
Exact Mass408.15
IUPAC Name2-cyclopentyl-4-iodo-1-methoxydodecan-3-one
SMILESCCCCCCCCC(I)C(=O)C(COC)C1CCCC1
InChIInChI=1S/C18H33IO2/c1-3-4-5-6-7-8-13-17(19)18(20)16(14-21-2)15-11-9-10-12-15/h15-17H,3-14H2,1-2H3
InChIKeySZNRUFMHFCMLFG-UHFFFAOYSA-N
XLogP5.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.36
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-cyclopentyl-4-iodo-1-methoxydodecan-3-one?
The IUPAC name of 2-cyclopentyl-4-iodo-1-methoxydodecan-3-one (CID 89157960) is 2-cyclopentyl-4-iodo-1-methoxydodecan-3-one.
What is the SMILES notation for 2-cyclopentyl-4-iodo-1-methoxydodecan-3-one?
The canonical SMILES for 2-cyclopentyl-4-iodo-1-methoxydodecan-3-one is CCCCCCCCC(I)C(=O)C(COC)C1CCCC1.
What is the InChIKey of 2-cyclopentyl-4-iodo-1-methoxydodecan-3-one?
The InChIKey is SZNRUFMHFCMLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33IO2/c1-3-4-5-6-7-8-13-17(19)18(20)16(14-21-2)15-11-9-10-12-15/h15-17H,3-14H2,1-2H3.
What are the key properties of 2-cyclopentyl-4-iodo-1-methoxydodecan-3-one?
2-cyclopentyl-4-iodo-1-methoxydodecan-3-one has a molecular weight of 408.36 g/mol, XLogP of 5.56, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-4-iodo-1-methoxydodecan-3-one is sourced from PubChem (CID 89157960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).