1-chloro-3-(cyclopropylmethoxy)-2-propoxycyclobutane

C11H19ClO2 — CID 107942832

IUPAC1-chloro-3-(cyclopropylmethoxy)-2-propoxycyclobutane
SMILESCCCOC1C(Cl)CC1OCC1CC1
InChIInChI=1S/C11H19ClO2/c1-2-5-13-11-9(12)6-10(11)14-7-8-3-4-8/h8-11H,2-7H2,1H3
InChIKeyXCCZSYFRJNTAES-UHFFFAOYSA-N
MW218.72 g/mol
LogP2.59
Rot. Bonds6

About 1-chloro-3-(cyclopropylmethoxy)-2-propoxycyclobutane

1-chloro-3-(cyclopropylmethoxy)-2-propoxycyclobutane (PubChem CID 107942832) has the molecular formula C11H19ClO2 and a molecular weight of 218.72 g/mol. Its IUPAC name is 1-chloro-3-(cyclopropylmethoxy)-2-propoxycyclobutane.

Molecular Properties

Compound Name1-chloro-3-(cyclopropylmethoxy)-2-propoxycyclobutane
PubChem CID107942832
Molecular FormulaC11H19ClO2
Molecular Weight218.72 g/mol
Exact Mass218.11
IUPAC Name1-chloro-3-(cyclopropylmethoxy)-2-propoxycyclobutane
SMILESCCCOC1C(Cl)CC1OCC1CC1
InChIInChI=1S/C11H19ClO2/c1-2-5-13-11-9(12)6-10(11)14-7-8-3-4-8/h8-11H,2-7H2,1H3
InChIKeyXCCZSYFRJNTAES-UHFFFAOYSA-N
XLogP2.59
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.72
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(cyclopropylmethoxy)-2-propoxycyclobutane?
The IUPAC name of 1-chloro-3-(cyclopropylmethoxy)-2-propoxycyclobutane (CID 107942832) is 1-chloro-3-(cyclopropylmethoxy)-2-propoxycyclobutane.
What is the SMILES notation for 1-chloro-3-(cyclopropylmethoxy)-2-propoxycyclobutane?
The canonical SMILES for 1-chloro-3-(cyclopropylmethoxy)-2-propoxycyclobutane is CCCOC1C(Cl)CC1OCC1CC1.
What is the InChIKey of 1-chloro-3-(cyclopropylmethoxy)-2-propoxycyclobutane?
The InChIKey is XCCZSYFRJNTAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19ClO2/c1-2-5-13-11-9(12)6-10(11)14-7-8-3-4-8/h8-11H,2-7H2,1H3.
What are the key properties of 1-chloro-3-(cyclopropylmethoxy)-2-propoxycyclobutane?
1-chloro-3-(cyclopropylmethoxy)-2-propoxycyclobutane has a molecular weight of 218.72 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(cyclopropylmethoxy)-2-propoxycyclobutane is sourced from PubChem (CID 107942832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).