(4R)-4-(4-iodobutyl)-2,2-dimethyl-1,3-dioxolane

C9H17IO2 — CID 11129797

IUPAC(4R)-4-(4-iodobutyl)-2,2-dimethyl-1,3-dioxolane
SMILESCC1(C)OC[C@@H](CCCCI)O1
InChIInChI=1S/C9H17IO2/c1-9(2)11-7-8(12-9)5-3-4-6-10/h8H,3-7H2,1-2H3/t8-/m1/s1
InChIKeyCIPKTVUAIQHALU-MRVPVSSYSA-N
MW284.14 g/mol
LogP2.74
Rot. Bonds4

About (4R)-4-(4-iodobutyl)-2,2-dimethyl-1,3-dioxolane

(4R)-4-(4-iodobutyl)-2,2-dimethyl-1,3-dioxolane (PubChem CID 11129797) has the molecular formula C9H17IO2 and a molecular weight of 284.14 g/mol. Its IUPAC name is (4R)-4-(4-iodobutyl)-2,2-dimethyl-1,3-dioxolane.

Molecular Properties

Compound Name(4R)-4-(4-iodobutyl)-2,2-dimethyl-1,3-dioxolane
PubChem CID11129797
Molecular FormulaC9H17IO2
Molecular Weight284.14 g/mol
Exact Mass284.03
IUPAC Name(4R)-4-(4-iodobutyl)-2,2-dimethyl-1,3-dioxolane
SMILESCC1(C)OC[C@@H](CCCCI)O1
InChIInChI=1S/C9H17IO2/c1-9(2)11-7-8(12-9)5-3-4-6-10/h8H,3-7H2,1-2H3/t8-/m1/s1
InChIKeyCIPKTVUAIQHALU-MRVPVSSYSA-N
XLogP2.74
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.14
LogP ≤ 52.74
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 (4R)-4-(4-iodobutyl)-2,2-dimethyl-1,3-dioxolane?
The IUPAC name of (4R)-4-(4-iodobutyl)-2,2-dimethyl-1,3-dioxolane (CID 11129797) is (4R)-4-(4-iodobutyl)-2,2-dimethyl-1,3-dioxolane.
What is the SMILES notation for (4R)-4-(4-iodobutyl)-2,2-dimethyl-1,3-dioxolane?
The canonical SMILES for (4R)-4-(4-iodobutyl)-2,2-dimethyl-1,3-dioxolane is CC1(C)OC[C@@H](CCCCI)O1.
What is the InChIKey of (4R)-4-(4-iodobutyl)-2,2-dimethyl-1,3-dioxolane?
The InChIKey is CIPKTVUAIQHALU-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H17IO2/c1-9(2)11-7-8(12-9)5-3-4-6-10/h8H,3-7H2,1-2H3/t8-/m1/s1.
What are the key properties of (4R)-4-(4-iodobutyl)-2,2-dimethyl-1,3-dioxolane?
(4R)-4-(4-iodobutyl)-2,2-dimethyl-1,3-dioxolane has a molecular weight of 284.14 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(4-iodobutyl)-2,2-dimethyl-1,3-dioxolane is sourced from PubChem (CID 11129797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).