3-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3-(chloromethyl)bicyclo[3.1.0]hexane

C17H31ClO3 — CID 104568778

IUPAC3-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3-(chloromethyl)bicyclo[3.1.0]hexane
SMILESCCCCOCCOCCOCCC1(CCl)CC2CC2C1
InChIInChI=1S/C17H31ClO3/c1-2-3-5-19-7-9-21-10-8-20-6-4-17(14-18)12-15-11-16(15)13-17/h15-16H,2-14H2,1H3
InChIKeyJQYMPWVCDQEULH-UHFFFAOYSA-N
MW318.89 g/mol
LogP3.88
Rot. Bonds13

About 3-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3-(chloromethyl)bicyclo[3.1.0]hexane

3-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3-(chloromethyl)bicyclo[3.1.0]hexane (PubChem CID 104568778) has the molecular formula C17H31ClO3 and a molecular weight of 318.89 g/mol. Its IUPAC name is 3-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3-(chloromethyl)bicyclo[3.1.0]hexane.

Molecular Properties

Compound Name3-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3-(chloromethyl)bicyclo[3.1.0]hexane
PubChem CID104568778
Molecular FormulaC17H31ClO3
Molecular Weight318.89 g/mol
Exact Mass318.20
IUPAC Name3-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3-(chloromethyl)bicyclo[3.1.0]hexane
SMILESCCCCOCCOCCOCCC1(CCl)CC2CC2C1
InChIInChI=1S/C17H31ClO3/c1-2-3-5-19-7-9-21-10-8-20-6-4-17(14-18)12-15-11-16(15)13-17/h15-16H,2-14H2,1H3
InChIKeyJQYMPWVCDQEULH-UHFFFAOYSA-N
XLogP3.88
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.89
LogP ≤ 53.88
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'}

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Related Compounds

3-(2-butoxyethyl)-3-(chloromethyl)oxolane
CID 66033230
1-(chloromethyl)-3-methyl-1-pentylcyclobutane
CID 165442795
[3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-bicyclo[3.1.0]hexanyl]methanamine
CID 104566815
3-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3-(chloromethyl)-2-methyloxolane
CID 114535773
1-(chloromethyl)-1-(2-propoxyethyl)cyclopentane
CID 106459535
3-(2-butoxyethyl)-3-propylazetidine
CID 79452561
N-[[1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]cyclobutyl]methyl]ethanamine
CID 104566642
N-[[1-(2-butoxyethyl)cyclobutyl]methyl]propan-2-amine
CID 65194383
1-(bromomethyl)-1-(2-butoxyethyl)cyclopentane
CID 66048902
[2-(2-butoxyethyl)-2-bicyclo[2.2.1]heptanyl]methanol
CID 66025394
[1-(2-butoxyethyl)-4-ethylcyclohexyl]methanamine
CID 65394946
1-[2-(2-butoxyethoxy)ethoxy]butane;1-methoxybutane
CID 174801496

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3-(chloromethyl)bicyclo[3.1.0]hexane?
The IUPAC name of 3-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3-(chloromethyl)bicyclo[3.1.0]hexane (CID 104568778) is 3-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3-(chloromethyl)bicyclo[3.1.0]hexane.
What is the SMILES notation for 3-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3-(chloromethyl)bicyclo[3.1.0]hexane?
The canonical SMILES for 3-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3-(chloromethyl)bicyclo[3.1.0]hexane is CCCCOCCOCCOCCC1(CCl)CC2CC2C1.
What is the InChIKey of 3-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3-(chloromethyl)bicyclo[3.1.0]hexane?
The InChIKey is JQYMPWVCDQEULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31ClO3/c1-2-3-5-19-7-9-21-10-8-20-6-4-17(14-18)12-15-11-16(15)13-17/h15-16H,2-14H2,1H3.
What are the key properties of 3-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3-(chloromethyl)bicyclo[3.1.0]hexane?
3-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3-(chloromethyl)bicyclo[3.1.0]hexane has a molecular weight of 318.89 g/mol, XLogP of 3.88, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3-(chloromethyl)bicyclo[3.1.0]hexane is sourced from PubChem (CID 104568778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).