3-chloro-1-(2-ethylphenoxy)spiro[3.4]octane

C16H21ClO — CID 66344289

IUPAC3-chloro-1-(2-ethylphenoxy)spiro[3.4]octane
SMILESCCc1ccccc1OC1CC(Cl)C12CCCC2
InChIInChI=1S/C16H21ClO/c1-2-12-7-3-4-8-13(12)18-15-11-14(17)16(15)9-5-6-10-16/h3-4,7-8,14-15H,2,5-6,9-11H2,1H3
InChIKeyXFIPJOZFAUTTDU-UHFFFAOYSA-N
MW264.80 g/mol
LogP4.57
Rot. Bonds3

About 3-chloro-1-(2-ethylphenoxy)spiro[3.4]octane

3-chloro-1-(2-ethylphenoxy)spiro[3.4]octane (PubChem CID 66344289) has the molecular formula C16H21ClO and a molecular weight of 264.80 g/mol. Its IUPAC name is 3-chloro-1-(2-ethylphenoxy)spiro[3.4]octane.

Molecular Properties

Compound Name3-chloro-1-(2-ethylphenoxy)spiro[3.4]octane
PubChem CID66344289
Molecular FormulaC16H21ClO
Molecular Weight264.80 g/mol
Exact Mass264.13
IUPAC Name3-chloro-1-(2-ethylphenoxy)spiro[3.4]octane
SMILESCCc1ccccc1OC1CC(Cl)C12CCCC2
InChIInChI=1S/C16H21ClO/c1-2-12-7-3-4-8-13(12)18-15-11-14(17)16(15)9-5-6-10-16/h3-4,7-8,14-15H,2,5-6,9-11H2,1H3
InChIKeyXFIPJOZFAUTTDU-UHFFFAOYSA-N
XLogP4.57
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.80
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-1-(2-ethylphenoxy)spiro[3.6]decane
CID 66343872
3-bromo-1-(2-ethylphenoxy)spiro[3.6]decane
CID 66344082
3-(2-ethylphenoxy)spiro[3.5]nonan-1-amine
CID 66358870
1-(3-chlorospiro[3.5]nonan-1-yl)oxynaphthalene
CID 66345484
3-chloro-1-(2-fluoro-3-methylphenoxy)spiro[3.4]octane
CID 107662297
3-chloro-1-(4-ethylphenoxy)spiro[3.6]decane
CID 66345879
3-chloro-1-(5-fluoro-2-methylphenoxy)spiro[3.4]octane
CID 102988661
1-(3-bromo-2,2-diethylcyclobutyl)oxy-2-ethylbenzene
CID 66344287
8-(3-chlorospiro[3.4]octan-1-yl)oxyquinoline
CID 66344472
3-chloro-1-(3-ethoxyphenoxy)spiro[3.5]nonane
CID 66344743
3-chloro-1-(4-methoxyphenoxy)spiro[3.4]octane
CID 66343590
5-(3-chlorospiro[3.4]octan-1-yl)oxyquinoline
CID 103046070

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(2-ethylphenoxy)spiro[3.4]octane?
The IUPAC name of 3-chloro-1-(2-ethylphenoxy)spiro[3.4]octane (CID 66344289) is 3-chloro-1-(2-ethylphenoxy)spiro[3.4]octane.
What is the SMILES notation for 3-chloro-1-(2-ethylphenoxy)spiro[3.4]octane?
The canonical SMILES for 3-chloro-1-(2-ethylphenoxy)spiro[3.4]octane is CCc1ccccc1OC1CC(Cl)C12CCCC2.
What is the InChIKey of 3-chloro-1-(2-ethylphenoxy)spiro[3.4]octane?
The InChIKey is XFIPJOZFAUTTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClO/c1-2-12-7-3-4-8-13(12)18-15-11-14(17)16(15)9-5-6-10-16/h3-4,7-8,14-15H,2,5-6,9-11H2,1H3.
What are the key properties of 3-chloro-1-(2-ethylphenoxy)spiro[3.4]octane?
3-chloro-1-(2-ethylphenoxy)spiro[3.4]octane has a molecular weight of 264.80 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(2-ethylphenoxy)spiro[3.4]octane is sourced from PubChem (CID 66344289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).