(1-iodo-3-methyl-3-propylcyclobutyl) acetate

C10H17IO2 — CID 177329937

IUPAC(1-iodo-3-methyl-3-propylcyclobutyl) acetate
SMILESCCCC1(C)CC(I)(OC(C)=O)C1
InChIInChI=1S/C10H17IO2/c1-4-5-9(3)6-10(11,7-9)13-8(2)12/h4-7H2,1-3H3
InChIKeyDLTPKSKEQFYAQX-UHFFFAOYSA-N
MW296.15 g/mol
LogP3.28
Rot. Bonds3

About (1-iodo-3-methyl-3-propylcyclobutyl) acetate

(1-iodo-3-methyl-3-propylcyclobutyl) acetate (PubChem CID 177329937) has the molecular formula C10H17IO2 and a molecular weight of 296.15 g/mol. Its IUPAC name is (1-iodo-3-methyl-3-propylcyclobutyl) acetate.

Molecular Properties

Compound Name(1-iodo-3-methyl-3-propylcyclobutyl) acetate
PubChem CID177329937
Molecular FormulaC10H17IO2
Molecular Weight296.15 g/mol
Exact Mass296.03
IUPAC Name(1-iodo-3-methyl-3-propylcyclobutyl) acetate
SMILESCCCC1(C)CC(I)(OC(C)=O)C1
InChIInChI=1S/C10H17IO2/c1-4-5-9(3)6-10(11,7-9)13-8(2)12/h4-7H2,1-3H3
InChIKeyDLTPKSKEQFYAQX-UHFFFAOYSA-N
XLogP3.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.15
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-iodo-3-methyl-3-propylcyclobutyl) acetate?
The IUPAC name of (1-iodo-3-methyl-3-propylcyclobutyl) acetate (CID 177329937) is (1-iodo-3-methyl-3-propylcyclobutyl) acetate.
What is the SMILES notation for (1-iodo-3-methyl-3-propylcyclobutyl) acetate?
The canonical SMILES for (1-iodo-3-methyl-3-propylcyclobutyl) acetate is CCCC1(C)CC(I)(OC(C)=O)C1.
What is the InChIKey of (1-iodo-3-methyl-3-propylcyclobutyl) acetate?
The InChIKey is DLTPKSKEQFYAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17IO2/c1-4-5-9(3)6-10(11,7-9)13-8(2)12/h4-7H2,1-3H3.
What are the key properties of (1-iodo-3-methyl-3-propylcyclobutyl) acetate?
(1-iodo-3-methyl-3-propylcyclobutyl) acetate has a molecular weight of 296.15 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-iodo-3-methyl-3-propylcyclobutyl) acetate is sourced from PubChem (CID 177329937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).