4-(iodomethyl)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxole

C14H17IO3 — CID 141198603

IUPAC4-(iodomethyl)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxole
SMILESCC1(C)OC(CI)=C(COCc2ccccc2)O1
InChIInChI=1S/C14H17IO3/c1-14(2)17-12(8-15)13(18-14)10-16-9-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3
InChIKeyHKEVMECHWRUUFX-UHFFFAOYSA-N
MW360.19 g/mol
LogP3.63
Rot. Bonds5

About 4-(iodomethyl)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxole

4-(iodomethyl)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxole (PubChem CID 141198603) has the molecular formula C14H17IO3 and a molecular weight of 360.19 g/mol. Its IUPAC name is 4-(iodomethyl)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxole.

Molecular Properties

Compound Name4-(iodomethyl)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxole
PubChem CID141198603
Molecular FormulaC14H17IO3
Molecular Weight360.19 g/mol
Exact Mass360.02
IUPAC Name4-(iodomethyl)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxole
SMILESCC1(C)OC(CI)=C(COCc2ccccc2)O1
InChIInChI=1S/C14H17IO3/c1-14(2)17-12(8-15)13(18-14)10-16-9-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3
InChIKeyHKEVMECHWRUUFX-UHFFFAOYSA-N
XLogP3.63
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.19
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 4-(iodomethyl)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;phenylmethoxymethylbenzene
CID 90943549
2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-dioxole
CID 141089313
CID 66734377
CID 66734377
1-ethyl-4-(phenylmethoxymethyl)benzene
CID 123410479
dimethyltin;phenylmethoxymethylbenzene
CID 87392963
N-methylmethanamine;phenylmethoxymethylbenzene
CID 70181699
dichloromethane;phenylmethoxymethylbenzene
CID 174530379
(4S,5R)-4-[(4R,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolane
CID 134880472
acetic acid;phenylmethoxymethylbenzene
CID 175214238
4-(phenylmethoxymethyl)aniline
CID 11701294
2-iodoethoxymethylbenzene
CID 10355314
2-(phenylmethoxymethyl)-5-[5-(phenylmethoxymethyl)furan-2-yl]furan
CID 102127806

Frequently Asked Questions

What is the IUPAC name of 4-(iodomethyl)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxole?
The IUPAC name of 4-(iodomethyl)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxole (CID 141198603) is 4-(iodomethyl)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxole.
What is the SMILES notation for 4-(iodomethyl)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxole?
The canonical SMILES for 4-(iodomethyl)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxole is CC1(C)OC(CI)=C(COCc2ccccc2)O1.
What is the InChIKey of 4-(iodomethyl)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxole?
The InChIKey is HKEVMECHWRUUFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17IO3/c1-14(2)17-12(8-15)13(18-14)10-16-9-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3.
What are the key properties of 4-(iodomethyl)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxole?
4-(iodomethyl)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxole has a molecular weight of 360.19 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(iodomethyl)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxole is sourced from PubChem (CID 141198603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).