3-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3-(chloromethyl)-2-methyloxolane

C16H31ClO4 — CID 114535773

IUPAC3-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3-(chloromethyl)-2-methyloxolane
SMILESCCCCOCCOCCOCCC1(CCl)CCOC1C
InChIInChI=1S/C16H31ClO4/c1-3-4-7-18-10-12-20-13-11-19-8-5-16(14-17)6-9-21-15(16)2/h15H,3-14H2,1-2H3
InChIKeyGRZBRKHTCHGNOB-UHFFFAOYSA-N
MW322.87 g/mol
LogP3.26
Rot. Bonds13

About 3-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3-(chloromethyl)-2-methyloxolane

3-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3-(chloromethyl)-2-methyloxolane (PubChem CID 114535773) has the molecular formula C16H31ClO4 and a molecular weight of 322.87 g/mol. Its IUPAC name is 3-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3-(chloromethyl)-2-methyloxolane.

Molecular Properties

Compound Name3-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3-(chloromethyl)-2-methyloxolane
PubChem CID114535773
Molecular FormulaC16H31ClO4
Molecular Weight322.87 g/mol
Exact Mass322.19
IUPAC Name3-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3-(chloromethyl)-2-methyloxolane
SMILESCCCCOCCOCCOCCC1(CCl)CCOC1C
InChIInChI=1S/C16H31ClO4/c1-3-4-7-18-10-12-20-13-11-19-8-5-16(14-17)6-9-21-15(16)2/h15H,3-14H2,1-2H3
InChIKeyGRZBRKHTCHGNOB-UHFFFAOYSA-N
XLogP3.26
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.87
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

3-(chloromethyl)-3-(2-ethylsulfonylethyl)-2-methyloxolane
CID 114535793
N-(2-butoxyethyl)-2,3-dimethyloxolan-3-amine
CID 103581433
[3-[3-(2-methoxyethoxy)propyl]-2-methyloxolan-3-yl]methanamine
CID 103412747
3-(2-butoxyethyl)-3-(chloromethyl)oxolane
CID 66033230
3-(chloromethyl)-2-cyclopropyl-3-(3-ethoxypropyl)oxolane
CID 104510552
3-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3-(chloromethyl)bicyclo[3.1.0]hexane
CID 104568778
1-butoxybutane;2-methyloxirane;oxirane
CID 129186869
(3-hexyl-2-methyloxolan-3-yl)methanol
CID 114535546
N-[[3-[3-(2-methoxyethoxy)propyl]-2-methyloxolan-3-yl]methyl]propan-2-amine
CID 103412751
N-[(3-butyl-2-methyloxolan-3-yl)methyl]-2-methoxyethanamine
CID 114535216
3-(chloromethyl)-2-methyl-3-(oxolan-2-ylmethyl)oxolane
CID 114535731
[3-(3-methoxypropyl)-2-methyloxolan-3-yl]methanol
CID 114535558

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3-(chloromethyl)-2-methyloxolane?
The IUPAC name of 3-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3-(chloromethyl)-2-methyloxolane (CID 114535773) is 3-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3-(chloromethyl)-2-methyloxolane.
What is the SMILES notation for 3-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3-(chloromethyl)-2-methyloxolane?
The canonical SMILES for 3-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3-(chloromethyl)-2-methyloxolane is CCCCOCCOCCOCCC1(CCl)CCOC1C.
What is the InChIKey of 3-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3-(chloromethyl)-2-methyloxolane?
The InChIKey is GRZBRKHTCHGNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31ClO4/c1-3-4-7-18-10-12-20-13-11-19-8-5-16(14-17)6-9-21-15(16)2/h15H,3-14H2,1-2H3.
What are the key properties of 3-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3-(chloromethyl)-2-methyloxolane?
3-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3-(chloromethyl)-2-methyloxolane has a molecular weight of 322.87 g/mol, XLogP of 3.26, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3-(chloromethyl)-2-methyloxolane is sourced from PubChem (CID 114535773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).