3-tert-butyl-2-(4-chlorobutoxy)-2-methylundecane

C20H41ClO — CID 150300543

IUPAC3-tert-butyl-2-(4-chlorobutoxy)-2-methylundecane
SMILESCCCCCCCCC(C(C)(C)C)C(C)(C)OCCCCCl
InChIInChI=1S/C20H41ClO/c1-7-8-9-10-11-12-15-18(19(2,3)4)20(5,6)22-17-14-13-16-21/h18H,7-17H2,1-6H3
InChIKeyGJNBONOXBJKIPH-UHFFFAOYSA-N
MW333.00 g/mol
LogP7.21
Rot. Bonds13

About 3-tert-butyl-2-(4-chlorobutoxy)-2-methylundecane

3-tert-butyl-2-(4-chlorobutoxy)-2-methylundecane (PubChem CID 150300543) has the molecular formula C20H41ClO and a molecular weight of 333.00 g/mol. Its IUPAC name is 3-tert-butyl-2-(4-chlorobutoxy)-2-methylundecane.

Molecular Properties

Compound Name3-tert-butyl-2-(4-chlorobutoxy)-2-methylundecane
PubChem CID150300543
Molecular FormulaC20H41ClO
Molecular Weight333.00 g/mol
Exact Mass332.28
IUPAC Name3-tert-butyl-2-(4-chlorobutoxy)-2-methylundecane
SMILESCCCCCCCCC(C(C)(C)C)C(C)(C)OCCCCCl
InChIInChI=1S/C20H41ClO/c1-7-8-9-10-11-12-15-18(19(2,3)4)20(5,6)22-17-14-13-16-21/h18H,7-17H2,1-6H3
InChIKeyGJNBONOXBJKIPH-UHFFFAOYSA-N
XLogP7.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.00
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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1-[1-Butoxy-2-(butoxymethyl)-4-methylpentan-2-yl]-4-chlorocyclohexane
CID 19985411
2-Chloro-5-ethyl-3-octadecyloxane
CID 23124323
2-Chloro-4-ethyl-3-octadecyloxolane
CID 23124337
2-Chloro-3-dodecyl-5-methyloxane
CID 23124364
2-Chloro-5-methyl-3-octadecyloxane
CID 23124394
2-Chloro-3-decyl-4-ethyloxolane
CID 23124403
2-Chloro-3-dodecyloxane
CID 23124409
2-Chloro-3-(2,2-dimethylpropyl)-5-ethyloxane
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CID 23124436

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2-(4-chlorobutoxy)-2-methylundecane?
The IUPAC name of 3-tert-butyl-2-(4-chlorobutoxy)-2-methylundecane (CID 150300543) is 3-tert-butyl-2-(4-chlorobutoxy)-2-methylundecane.
What is the SMILES notation for 3-tert-butyl-2-(4-chlorobutoxy)-2-methylundecane?
The canonical SMILES for 3-tert-butyl-2-(4-chlorobutoxy)-2-methylundecane is CCCCCCCCC(C(C)(C)C)C(C)(C)OCCCCCl.
What is the InChIKey of 3-tert-butyl-2-(4-chlorobutoxy)-2-methylundecane?
The InChIKey is GJNBONOXBJKIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H41ClO/c1-7-8-9-10-11-12-15-18(19(2,3)4)20(5,6)22-17-14-13-16-21/h18H,7-17H2,1-6H3.
What are the key properties of 3-tert-butyl-2-(4-chlorobutoxy)-2-methylundecane?
3-tert-butyl-2-(4-chlorobutoxy)-2-methylundecane has a molecular weight of 333.00 g/mol, XLogP of 7.21, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2-(4-chlorobutoxy)-2-methylundecane is sourced from PubChem (CID 150300543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).