1-(1-iodoethyl)-4-[3-(triethoxymethyl)undecyl]benzene

C26H45IO3 — CID 151133876

IUPAC1-(1-iodoethyl)-4-[3-(triethoxymethyl)undecyl]benzene
SMILESCCCCCCCCC(CCc1ccc(C(C)I)cc1)C(OCC)(OCC)OCC
InChIInChI=1S/C26H45IO3/c1-6-10-11-12-13-14-15-25(26(28-7-2,29-8-3)30-9-4)21-18-23-16-19-24(20-17-23)22(5)27/h16-17,19-20,22,25H,6-15,18,21H2,1-5H3
InChIKeyMUUKZJPGGDGKNY-UHFFFAOYSA-N
MW532.55 g/mol
LogP8.25
Rot. Bonds18

About 1-(1-iodoethyl)-4-[3-(triethoxymethyl)undecyl]benzene

1-(1-iodoethyl)-4-[3-(triethoxymethyl)undecyl]benzene (PubChem CID 151133876) has the molecular formula C26H45IO3 and a molecular weight of 532.55 g/mol. Its IUPAC name is 1-(1-iodoethyl)-4-[3-(triethoxymethyl)undecyl]benzene.

Molecular Properties

Compound Name1-(1-iodoethyl)-4-[3-(triethoxymethyl)undecyl]benzene
PubChem CID151133876
Molecular FormulaC26H45IO3
Molecular Weight532.55 g/mol
Exact Mass532.24
IUPAC Name1-(1-iodoethyl)-4-[3-(triethoxymethyl)undecyl]benzene
SMILESCCCCCCCCC(CCc1ccc(C(C)I)cc1)C(OCC)(OCC)OCC
InChIInChI=1S/C26H45IO3/c1-6-10-11-12-13-14-15-25(26(28-7-2,29-8-3)30-9-4)21-18-23-16-19-24(20-17-23)22(5)27/h16-17,19-20,22,25H,6-15,18,21H2,1-5H3
InChIKeyMUUKZJPGGDGKNY-UHFFFAOYSA-N
XLogP8.25
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.55
LogP ≤ 58.25
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'}

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Related Compounds

1-(dichloromethyl)-4-[3-(triethoxymethyl)undecyl]benzene
CID 151815947
1-(1-bromoethyl)-3-[3-(triethoxymethyl)undecyl]benzene
CID 151544789
1-(1-iodoethyl)-3-[3-(trimethoxymethyl)undecyl]benzene
CID 151007142
1-(trifluoromethyl)-4-[3-[tri(propan-2-yloxy)methyl]undecyl]benzene
CID 150856702
4-[3-(3-ethoxypentan-3-yl)undecyl]phenol
CID 152630949
1-fluoro-4-[3-(trimethoxymethyl)undecyl]benzene
CID 150959442
3-(trimethoxymethyl)decylbenzene
CID 151123781
1,2,3-trifluoro-5-[6-(triethoxymethyl)tetradecyl]benzene
CID 151762294
1-fluoro-3-[7-(triethoxymethyl)pentadecyl]benzene
CID 172751050
(4R)-1-chloro-4-(triethoxymethyl)dodecane
CID 150029732
1,2,3,4,5-pentafluoro-6-[4-(triethoxymethyl)dodecoxy]benzene
CID 151799681
4-[2-[2-hydroxy-6-(triethoxymethyl)tetradecoxy]ethyl]phenol
CID 150956791

Frequently Asked Questions

What is the IUPAC name of 1-(1-iodoethyl)-4-[3-(triethoxymethyl)undecyl]benzene?
The IUPAC name of 1-(1-iodoethyl)-4-[3-(triethoxymethyl)undecyl]benzene (CID 151133876) is 1-(1-iodoethyl)-4-[3-(triethoxymethyl)undecyl]benzene.
What is the SMILES notation for 1-(1-iodoethyl)-4-[3-(triethoxymethyl)undecyl]benzene?
The canonical SMILES for 1-(1-iodoethyl)-4-[3-(triethoxymethyl)undecyl]benzene is CCCCCCCCC(CCc1ccc(C(C)I)cc1)C(OCC)(OCC)OCC.
What is the InChIKey of 1-(1-iodoethyl)-4-[3-(triethoxymethyl)undecyl]benzene?
The InChIKey is MUUKZJPGGDGKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45IO3/c1-6-10-11-12-13-14-15-25(26(28-7-2,29-8-3)30-9-4)21-18-23-16-19-24(20-17-23)22(5)27/h16-17,19-20,22,25H,6-15,18,21H2,1-5H3.
What are the key properties of 1-(1-iodoethyl)-4-[3-(triethoxymethyl)undecyl]benzene?
1-(1-iodoethyl)-4-[3-(triethoxymethyl)undecyl]benzene has a molecular weight of 532.55 g/mol, XLogP of 8.25, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-iodoethyl)-4-[3-(triethoxymethyl)undecyl]benzene is sourced from PubChem (CID 151133876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).