1-(1-iodoethyl)-3-[3-(trimethoxymethyl)undecyl]benzene

C23H39IO3 — CID 151007142

IUPAC1-(1-iodoethyl)-3-[3-(trimethoxymethyl)undecyl]benzene
SMILESCCCCCCCCC(CCc1cccc(C(C)I)c1)C(OC)(OC)OC
InChIInChI=1S/C23H39IO3/c1-6-7-8-9-10-11-15-22(23(25-3,26-4)27-5)17-16-20-13-12-14-21(18-20)19(2)24/h12-14,18-19,22H,6-11,15-17H2,1-5H3
InChIKeyLVIDKOPBHZVLPM-UHFFFAOYSA-N
MW490.47 g/mol
LogP7.07
Rot. Bonds15

About 1-(1-iodoethyl)-3-[3-(trimethoxymethyl)undecyl]benzene

1-(1-iodoethyl)-3-[3-(trimethoxymethyl)undecyl]benzene (PubChem CID 151007142) has the molecular formula C23H39IO3 and a molecular weight of 490.47 g/mol. Its IUPAC name is 1-(1-iodoethyl)-3-[3-(trimethoxymethyl)undecyl]benzene.

Molecular Properties

Compound Name1-(1-iodoethyl)-3-[3-(trimethoxymethyl)undecyl]benzene
PubChem CID151007142
Molecular FormulaC23H39IO3
Molecular Weight490.47 g/mol
Exact Mass490.19
IUPAC Name1-(1-iodoethyl)-3-[3-(trimethoxymethyl)undecyl]benzene
SMILESCCCCCCCCC(CCc1cccc(C(C)I)c1)C(OC)(OC)OC
InChIInChI=1S/C23H39IO3/c1-6-7-8-9-10-11-15-22(23(25-3,26-4)27-5)17-16-20-13-12-14-21(18-20)19(2)24/h12-14,18-19,22H,6-11,15-17H2,1-5H3
InChIKeyLVIDKOPBHZVLPM-UHFFFAOYSA-N
XLogP7.07
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.47
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-(1-iodoethyl)-3-[3-(trimethoxymethyl)undecyl]benzene 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

3-(trimethoxymethyl)decylbenzene
CID 151123781
1-(1-bromoethyl)-3-[3-(triethoxymethyl)undecyl]benzene
CID 151544789
1-[3-[dimethoxy(propan-2-yloxy)methyl]undecyl]-3-fluorobenzene
CID 152707471
1-(1-iodoethyl)-4-[3-(triethoxymethyl)undecyl]benzene
CID 151133876
1-fluoro-3-[3-(tripropoxymethyl)undecyl]benzene
CID 172707034
1-fluoro-4-[3-(trimethoxymethyl)undecyl]benzene
CID 150959442
1-decan-2-yl-3-octylbenzene
CID 173491759
1-prop-2-enyl-3-(1,1,1-trimethoxydecan-2-yl)benzene
CID 151766433
1-fluoro-3-[3-(2-methoxypropan-2-yl)undecyl]benzene
CID 150178720
6-(trimethoxymethyl)tridecane
CID 151806345
1,2,3-trifluoro-5-[6-(trimethoxymethyl)tetradecyl]benzene
CID 151729721
1-fluoro-3-[7-(triethoxymethyl)pentadecyl]benzene
CID 172751050

Frequently Asked Questions

What is the IUPAC name of 1-(1-iodoethyl)-3-[3-(trimethoxymethyl)undecyl]benzene?
The IUPAC name of 1-(1-iodoethyl)-3-[3-(trimethoxymethyl)undecyl]benzene (CID 151007142) is 1-(1-iodoethyl)-3-[3-(trimethoxymethyl)undecyl]benzene.
What is the SMILES notation for 1-(1-iodoethyl)-3-[3-(trimethoxymethyl)undecyl]benzene?
The canonical SMILES for 1-(1-iodoethyl)-3-[3-(trimethoxymethyl)undecyl]benzene is CCCCCCCCC(CCc1cccc(C(C)I)c1)C(OC)(OC)OC.
What is the InChIKey of 1-(1-iodoethyl)-3-[3-(trimethoxymethyl)undecyl]benzene?
The InChIKey is LVIDKOPBHZVLPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39IO3/c1-6-7-8-9-10-11-15-22(23(25-3,26-4)27-5)17-16-20-13-12-14-21(18-20)19(2)24/h12-14,18-19,22H,6-11,15-17H2,1-5H3.
What are the key properties of 1-(1-iodoethyl)-3-[3-(trimethoxymethyl)undecyl]benzene?
1-(1-iodoethyl)-3-[3-(trimethoxymethyl)undecyl]benzene has a molecular weight of 490.47 g/mol, XLogP of 7.07, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-iodoethyl)-3-[3-(trimethoxymethyl)undecyl]benzene is sourced from PubChem (CID 151007142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).