1-(1-bromoethyl)-3-[3-(triethoxymethyl)undecyl]benzene

C26H45BrO3 — CID 151544789

IUPAC1-(1-bromoethyl)-3-[3-(triethoxymethyl)undecyl]benzene
SMILESCCCCCCCCC(CCc1cccc(C(C)Br)c1)C(OCC)(OCC)OCC
InChIInChI=1S/C26H45BrO3/c1-6-10-11-12-13-14-18-25(26(28-7-2,29-8-3)30-9-4)20-19-23-16-15-17-24(21-23)22(5)27/h15-17,21-22,25H,6-14,18-20H2,1-5H3
InChIKeyPZFKYEHUTWKFFP-UHFFFAOYSA-N
MW485.55 g/mol
LogP8.21
Rot. Bonds18

About 1-(1-bromoethyl)-3-[3-(triethoxymethyl)undecyl]benzene

1-(1-bromoethyl)-3-[3-(triethoxymethyl)undecyl]benzene (PubChem CID 151544789) has the molecular formula C26H45BrO3 and a molecular weight of 485.55 g/mol. Its IUPAC name is 1-(1-bromoethyl)-3-[3-(triethoxymethyl)undecyl]benzene.

Molecular Properties

Compound Name1-(1-bromoethyl)-3-[3-(triethoxymethyl)undecyl]benzene
PubChem CID151544789
Molecular FormulaC26H45BrO3
Molecular Weight485.55 g/mol
Exact Mass484.26
IUPAC Name1-(1-bromoethyl)-3-[3-(triethoxymethyl)undecyl]benzene
SMILESCCCCCCCCC(CCc1cccc(C(C)Br)c1)C(OCC)(OCC)OCC
InChIInChI=1S/C26H45BrO3/c1-6-10-11-12-13-14-18-25(26(28-7-2,29-8-3)30-9-4)20-19-23-16-15-17-24(21-23)22(5)27/h15-17,21-22,25H,6-14,18-20H2,1-5H3
InChIKeyPZFKYEHUTWKFFP-UHFFFAOYSA-N
XLogP8.21
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.55
LogP ≤ 58.21
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'}

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Related Compounds

1-fluoro-3-[7-(triethoxymethyl)pentadecyl]benzene
CID 172751050
1-(1-iodoethyl)-3-[3-(trimethoxymethyl)undecyl]benzene
CID 151007142
1-fluoro-3-[3-(tripropoxymethyl)undecyl]benzene
CID 172707034
1-(1-iodoethyl)-4-[3-(triethoxymethyl)undecyl]benzene
CID 151133876
1-decan-2-yl-3-octylbenzene
CID 173491759
1,2,3-trifluoro-5-[6-(triethoxymethyl)tetradecyl]benzene
CID 151762294
3-(trimethoxymethyl)decylbenzene
CID 151123781
1-[3-[dimethoxy(propan-2-yloxy)methyl]undecyl]-3-fluorobenzene
CID 152707471
N-benzyl-5-(triethoxymethyl)tridecan-1-amine
CID 151287548
3-(3-hexylphenyl)butan-1-amine
CID 130373287
1-(9-methyldecyl)-3-(5-pentoxypentyl)benzene
CID 145255748
1-ethylperoxy-4-(triethoxymethyl)dodecane
CID 151956548

Frequently Asked Questions

What is the IUPAC name of 1-(1-bromoethyl)-3-[3-(triethoxymethyl)undecyl]benzene?
The IUPAC name of 1-(1-bromoethyl)-3-[3-(triethoxymethyl)undecyl]benzene (CID 151544789) is 1-(1-bromoethyl)-3-[3-(triethoxymethyl)undecyl]benzene.
What is the SMILES notation for 1-(1-bromoethyl)-3-[3-(triethoxymethyl)undecyl]benzene?
The canonical SMILES for 1-(1-bromoethyl)-3-[3-(triethoxymethyl)undecyl]benzene is CCCCCCCCC(CCc1cccc(C(C)Br)c1)C(OCC)(OCC)OCC.
What is the InChIKey of 1-(1-bromoethyl)-3-[3-(triethoxymethyl)undecyl]benzene?
The InChIKey is PZFKYEHUTWKFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45BrO3/c1-6-10-11-12-13-14-18-25(26(28-7-2,29-8-3)30-9-4)20-19-23-16-15-17-24(21-23)22(5)27/h15-17,21-22,25H,6-14,18-20H2,1-5H3.
What are the key properties of 1-(1-bromoethyl)-3-[3-(triethoxymethyl)undecyl]benzene?
1-(1-bromoethyl)-3-[3-(triethoxymethyl)undecyl]benzene has a molecular weight of 485.55 g/mol, XLogP of 8.21, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bromoethyl)-3-[3-(triethoxymethyl)undecyl]benzene is sourced from PubChem (CID 151544789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).