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

C25H42Cl2O3 — CID 151815947

IUPAC1-(dichloromethyl)-4-[3-(triethoxymethyl)undecyl]benzene
SMILESCCCCCCCCC(CCc1ccc(C(Cl)Cl)cc1)C(OCC)(OCC)OCC
InChIInChI=1S/C25H42Cl2O3/c1-5-9-10-11-12-13-14-23(25(28-6-2,29-7-3)30-8-4)20-17-21-15-18-22(19-16-21)24(26)27/h15-16,18-19,23-24H,5-14,17,20H2,1-4H3
InChIKeySBPCIGCWHSMODN-UHFFFAOYSA-N
MW461.51 g/mol
LogP8.23
Rot. Bonds18

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

1-(dichloromethyl)-4-[3-(triethoxymethyl)undecyl]benzene (PubChem CID 151815947) has the molecular formula C25H42Cl2O3 and a molecular weight of 461.51 g/mol. Its IUPAC name is 1-(dichloromethyl)-4-[3-(triethoxymethyl)undecyl]benzene.

Molecular Properties

Compound Name1-(dichloromethyl)-4-[3-(triethoxymethyl)undecyl]benzene
PubChem CID151815947
Molecular FormulaC25H42Cl2O3
Molecular Weight461.51 g/mol
Exact Mass460.25
IUPAC Name1-(dichloromethyl)-4-[3-(triethoxymethyl)undecyl]benzene
SMILESCCCCCCCCC(CCc1ccc(C(Cl)Cl)cc1)C(OCC)(OCC)OCC
InChIInChI=1S/C25H42Cl2O3/c1-5-9-10-11-12-13-14-23(25(28-6-2,29-7-3)30-8-4)20-17-21-15-18-22(19-16-21)24(26)27/h15-16,18-19,23-24H,5-14,17,20H2,1-4H3
InChIKeySBPCIGCWHSMODN-UHFFFAOYSA-N
XLogP8.23
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.51
LogP ≤ 58.23
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-(1-iodoethyl)-4-[3-(triethoxymethyl)undecyl]benzene
CID 151133876
1-(1-bromoethyl)-3-[3-(triethoxymethyl)undecyl]benzene
CID 151544789
(4R)-1-chloro-4-(triethoxymethyl)dodecane
CID 150029732
4-[3-(3-ethoxypentan-3-yl)undecyl]phenol
CID 152630949
1-fluoro-4-[3-(trimethoxymethyl)undecyl]benzene
CID 150959442
1-chloro-4-(1,1,1-triethoxydecan-2-yl)benzene
CID 151553765
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
4-[2-[2-hydroxy-6-(triethoxymethyl)tetradecoxy]ethyl]phenol
CID 150956791
1-ethylperoxy-4-(triethoxymethyl)dodecane
CID 151956548
7-(triethoxymethyl)pentadecan-1-amine
CID 150888831

Frequently Asked Questions

What is the IUPAC name of 1-(dichloromethyl)-4-[3-(triethoxymethyl)undecyl]benzene?
The IUPAC name of 1-(dichloromethyl)-4-[3-(triethoxymethyl)undecyl]benzene (CID 151815947) is 1-(dichloromethyl)-4-[3-(triethoxymethyl)undecyl]benzene.
What is the SMILES notation for 1-(dichloromethyl)-4-[3-(triethoxymethyl)undecyl]benzene?
The canonical SMILES for 1-(dichloromethyl)-4-[3-(triethoxymethyl)undecyl]benzene is CCCCCCCCC(CCc1ccc(C(Cl)Cl)cc1)C(OCC)(OCC)OCC.
What is the InChIKey of 1-(dichloromethyl)-4-[3-(triethoxymethyl)undecyl]benzene?
The InChIKey is SBPCIGCWHSMODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42Cl2O3/c1-5-9-10-11-12-13-14-23(25(28-6-2,29-7-3)30-8-4)20-17-21-15-18-22(19-16-21)24(26)27/h15-16,18-19,23-24H,5-14,17,20H2,1-4H3.
What are the key properties of 1-(dichloromethyl)-4-[3-(triethoxymethyl)undecyl]benzene?
1-(dichloromethyl)-4-[3-(triethoxymethyl)undecyl]benzene has a molecular weight of 461.51 g/mol, XLogP of 8.23, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dichloromethyl)-4-[3-(triethoxymethyl)undecyl]benzene is sourced from PubChem (CID 151815947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).