2-(4-iodobutyl)-2-phenyl-1,3-dioxolane

C13H17IO2 — CID 15936562

IUPAC2-(4-iodobutyl)-2-phenyl-1,3-dioxolane
SMILESICCCCC1(c2ccccc2)OCCO1
InChIInChI=1S/C13H17IO2/c14-9-5-4-8-13(15-10-11-16-13)12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2
InChIKeyHBKGIRRKUATFSP-UHFFFAOYSA-N
MW332.18 g/mol
LogP3.49
Rot. Bonds5

About 2-(4-iodobutyl)-2-phenyl-1,3-dioxolane

2-(4-iodobutyl)-2-phenyl-1,3-dioxolane (PubChem CID 15936562) has the molecular formula C13H17IO2 and a molecular weight of 332.18 g/mol. Its IUPAC name is 2-(4-iodobutyl)-2-phenyl-1,3-dioxolane.

Molecular Properties

Compound Name2-(4-iodobutyl)-2-phenyl-1,3-dioxolane
PubChem CID15936562
Molecular FormulaC13H17IO2
Molecular Weight332.18 g/mol
Exact Mass332.03
IUPAC Name2-(4-iodobutyl)-2-phenyl-1,3-dioxolane
SMILESICCCCC1(c2ccccc2)OCCO1
InChIInChI=1S/C13H17IO2/c14-9-5-4-8-13(15-10-11-16-13)12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2
InChIKeyHBKGIRRKUATFSP-UHFFFAOYSA-N
XLogP3.49
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.18
LogP ≤ 53.49
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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Related Compounds

2-(4-chlorobutyl)-2-phenyl-1,3-dioxane
CID 14922407
5-(2-phenyl-1,3-dioxolan-2-yl)pentan-2-ol
CID 68649617
2-(3-iodopropyl)-4-methyl-2-phenyl-1,3-dioxetane
CID 121010488
2-phenyl-2-(2-phenylmethoxyethyl)-1,3-dioxolane
CID 101039125
(3R)-1-[3-(2-phenyl-1,3-dioxolan-2-yl)propyl]pyrrolidin-3-ol
CID 59980469
4-[2-(4-methylphenyl)-1,3-dioxolan-2-yl]butan-1-ol
CID 121393023
2-phenyl-2-(phenylsulfanylmethyl)-1,3-dioxolane
CID 15417317
2-phenyl-2-(phenylseleninylmethyl)-1,3-dioxolane
CID 86065236
2-(3-bromopropyl)-2-(4-methylphenyl)-1,3-dioxolane
CID 20547861
2-(4-chlorobutyl)-2-(4-methoxyphenyl)-1,3-dioxolane
CID 20547832
2-(2-phenyl-1,3-dioxolan-2-yl)ethyl 2,2,3,3,3-pentafluoropropanoate
CID 20710207
2-[2-[ethoxy(phenyl)phosphoryl]oxyethyl]-2-phenyl-1,3-dioxolane
CID 20710205

Frequently Asked Questions

What is the IUPAC name of 2-(4-iodobutyl)-2-phenyl-1,3-dioxolane?
The IUPAC name of 2-(4-iodobutyl)-2-phenyl-1,3-dioxolane (CID 15936562) is 2-(4-iodobutyl)-2-phenyl-1,3-dioxolane.
What is the SMILES notation for 2-(4-iodobutyl)-2-phenyl-1,3-dioxolane?
The canonical SMILES for 2-(4-iodobutyl)-2-phenyl-1,3-dioxolane is ICCCCC1(c2ccccc2)OCCO1.
What is the InChIKey of 2-(4-iodobutyl)-2-phenyl-1,3-dioxolane?
The InChIKey is HBKGIRRKUATFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IO2/c14-9-5-4-8-13(15-10-11-16-13)12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2.
What are the key properties of 2-(4-iodobutyl)-2-phenyl-1,3-dioxolane?
2-(4-iodobutyl)-2-phenyl-1,3-dioxolane has a molecular weight of 332.18 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-iodobutyl)-2-phenyl-1,3-dioxolane is sourced from PubChem (CID 15936562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).