1-[2-(2-chloroethoxy)ethoxy]-2-methyl-4-(2,4,4-trimethylpentan-2-yl)benzene

C19H31ClO2 — CID 6455213

IUPAC1-[2-(2-chloroethoxy)ethoxy]-2-methyl-4-(2,4,4-trimethylpentan-2-yl)benzene
SMILESCc1cc(C(C)(C)CC(C)(C)C)ccc1OCCOCCCl
InChIInChI=1S/C19H31ClO2/c1-15-13-16(19(5,6)14-18(2,3)4)7-8-17(15)22-12-11-21-10-9-20/h7-8,13H,9-12,14H2,1-6H3
InChIKeyANJNNGCPSIRLMC-UHFFFAOYSA-N
MW326.91 g/mol
LogP5.34
Rot. Bonds8

About 1-[2-(2-chloroethoxy)ethoxy]-2-methyl-4-(2,4,4-trimethylpentan-2-yl)benzene

1-[2-(2-chloroethoxy)ethoxy]-2-methyl-4-(2,4,4-trimethylpentan-2-yl)benzene (PubChem CID 6455213) has the molecular formula C19H31ClO2 and a molecular weight of 326.91 g/mol. Its IUPAC name is 1-[2-(2-chloroethoxy)ethoxy]-2-methyl-4-(2,4,4-trimethylpentan-2-yl)benzene.

Molecular Properties

Compound Name1-[2-(2-chloroethoxy)ethoxy]-2-methyl-4-(2,4,4-trimethylpentan-2-yl)benzene
PubChem CID6455213
Molecular FormulaC19H31ClO2
Molecular Weight326.91 g/mol
Exact Mass326.20
IUPAC Name1-[2-(2-chloroethoxy)ethoxy]-2-methyl-4-(2,4,4-trimethylpentan-2-yl)benzene
SMILESCc1cc(C(C)(C)CC(C)(C)C)ccc1OCCOCCCl
InChIInChI=1S/C19H31ClO2/c1-15-13-16(19(5,6)14-18(2,3)4)7-8-17(15)22-12-11-21-10-9-20/h7-8,13H,9-12,14H2,1-6H3
InChIKeyANJNNGCPSIRLMC-UHFFFAOYSA-N
XLogP5.34
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.91
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chloroethoxy)ethoxy]-2-methyl-4-(2,4,4-trimethylpentan-2-yl)benzene?
The IUPAC name of 1-[2-(2-chloroethoxy)ethoxy]-2-methyl-4-(2,4,4-trimethylpentan-2-yl)benzene (CID 6455213) is 1-[2-(2-chloroethoxy)ethoxy]-2-methyl-4-(2,4,4-trimethylpentan-2-yl)benzene.
What is the SMILES notation for 1-[2-(2-chloroethoxy)ethoxy]-2-methyl-4-(2,4,4-trimethylpentan-2-yl)benzene?
The canonical SMILES for 1-[2-(2-chloroethoxy)ethoxy]-2-methyl-4-(2,4,4-trimethylpentan-2-yl)benzene is Cc1cc(C(C)(C)CC(C)(C)C)ccc1OCCOCCCl.
What is the InChIKey of 1-[2-(2-chloroethoxy)ethoxy]-2-methyl-4-(2,4,4-trimethylpentan-2-yl)benzene?
The InChIKey is ANJNNGCPSIRLMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31ClO2/c1-15-13-16(19(5,6)14-18(2,3)4)7-8-17(15)22-12-11-21-10-9-20/h7-8,13H,9-12,14H2,1-6H3.
What are the key properties of 1-[2-(2-chloroethoxy)ethoxy]-2-methyl-4-(2,4,4-trimethylpentan-2-yl)benzene?
1-[2-(2-chloroethoxy)ethoxy]-2-methyl-4-(2,4,4-trimethylpentan-2-yl)benzene has a molecular weight of 326.91 g/mol, XLogP of 5.34, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chloroethoxy)ethoxy]-2-methyl-4-(2,4,4-trimethylpentan-2-yl)benzene is sourced from PubChem (CID 6455213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).