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

C16H29ClO — CID 66344483

IUPAC3-chloro-1-(2-ethylhexoxy)spiro[3.4]octane
SMILESCCCCC(CC)COC1CC(Cl)C12CCCC2
InChIInChI=1S/C16H29ClO/c1-3-5-8-13(4-2)12-18-15-11-14(17)16(15)9-6-7-10-16/h13-15H,3-12H2,1-2H3
InChIKeyGVZLSXGUPRULPL-UHFFFAOYSA-N
MW272.86 g/mol
LogP5.16
Rot. Bonds7

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

3-chloro-1-(2-ethylhexoxy)spiro[3.4]octane (PubChem CID 66344483) has the molecular formula C16H29ClO and a molecular weight of 272.86 g/mol. Its IUPAC name is 3-chloro-1-(2-ethylhexoxy)spiro[3.4]octane.

Molecular Properties

Compound Name3-chloro-1-(2-ethylhexoxy)spiro[3.4]octane
PubChem CID66344483
Molecular FormulaC16H29ClO
Molecular Weight272.86 g/mol
Exact Mass272.19
IUPAC Name3-chloro-1-(2-ethylhexoxy)spiro[3.4]octane
SMILESCCCCC(CC)COC1CC(Cl)C12CCCC2
InChIInChI=1S/C16H29ClO/c1-3-5-8-13(4-2)12-18-15-11-14(17)16(15)9-6-7-10-16/h13-15H,3-12H2,1-2H3
InChIKeyGVZLSXGUPRULPL-UHFFFAOYSA-N
XLogP5.16
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.86
LogP ≤ 55.16
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-(2-ethylhexoxy)-N-methylspiro[3.4]octan-1-amine
CID 66356819
3-chloro-1-octan-2-yloxyspiro[3.4]octane
CID 66343644
3-chloro-1-pentan-2-yloxyspiro[3.5]nonane
CID 102988681
1-chloro-3-(2-ethylhexoxy)-2-propoxycyclobutane
CID 114018914
3-(2-ethylhexoxy)-1-(methylamino)cyclohexane-1-carboxylic acid
CID 79638073
3-chloro-1-[2-(3-methoxypropoxy)ethoxy]spiro[3.6]decane
CID 103176169
1-(2-ethylhexoxy)-2-iodocycloheptane
CID 114773387
2-(2-ethylhexoxy)cyclohexan-1-amine
CID 43127678
[3-(2-ethylhexoxy)-1-(methylamino)cyclohexyl]methanol
CID 79640189
(3R)-3-[[(2R)-2-ethylhexoxy]methyl]heptane
CID 91827254
2-[1-(2-ethylhexoxy)cyclobutyl]ethanamine
CID 103273222
CID 88774019
CID 88774019

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(2-ethylhexoxy)spiro[3.4]octane?
The IUPAC name of 3-chloro-1-(2-ethylhexoxy)spiro[3.4]octane (CID 66344483) is 3-chloro-1-(2-ethylhexoxy)spiro[3.4]octane.
What is the SMILES notation for 3-chloro-1-(2-ethylhexoxy)spiro[3.4]octane?
The canonical SMILES for 3-chloro-1-(2-ethylhexoxy)spiro[3.4]octane is CCCCC(CC)COC1CC(Cl)C12CCCC2.
What is the InChIKey of 3-chloro-1-(2-ethylhexoxy)spiro[3.4]octane?
The InChIKey is GVZLSXGUPRULPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29ClO/c1-3-5-8-13(4-2)12-18-15-11-14(17)16(15)9-6-7-10-16/h13-15H,3-12H2,1-2H3.
What are the key properties of 3-chloro-1-(2-ethylhexoxy)spiro[3.4]octane?
3-chloro-1-(2-ethylhexoxy)spiro[3.4]octane has a molecular weight of 272.86 g/mol, XLogP of 5.16, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(2-ethylhexoxy)spiro[3.4]octane is sourced from PubChem (CID 66344483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).