3-chloro-1-octan-2-yloxyspiro[3.4]octane

C16H29ClO — CID 66343644

IUPAC3-chloro-1-octan-2-yloxyspiro[3.4]octane
SMILESCCCCCCC(C)OC1CC(Cl)C12CCCC2
InChIInChI=1S/C16H29ClO/c1-3-4-5-6-9-13(2)18-15-12-14(17)16(15)10-7-8-11-16/h13-15H,3-12H2,1-2H3
InChIKeyDWWTXULEYDBJAX-UHFFFAOYSA-N
MW272.86 g/mol
LogP5.30
Rot. Bonds7

About 3-chloro-1-octan-2-yloxyspiro[3.4]octane

3-chloro-1-octan-2-yloxyspiro[3.4]octane (PubChem CID 66343644) has the molecular formula C16H29ClO and a molecular weight of 272.86 g/mol. Its IUPAC name is 3-chloro-1-octan-2-yloxyspiro[3.4]octane.

Molecular Properties

Compound Name3-chloro-1-octan-2-yloxyspiro[3.4]octane
PubChem CID66343644
Molecular FormulaC16H29ClO
Molecular Weight272.86 g/mol
Exact Mass272.19
IUPAC Name3-chloro-1-octan-2-yloxyspiro[3.4]octane
SMILESCCCCCCC(C)OC1CC(Cl)C12CCCC2
InChIInChI=1S/C16H29ClO/c1-3-4-5-6-9-13(2)18-15-12-14(17)16(15)10-7-8-11-16/h13-15H,3-12H2,1-2H3
InChIKeyDWWTXULEYDBJAX-UHFFFAOYSA-N
XLogP5.30
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 ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-pentan-2-yloxyspiro[3.5]nonan-1-ol
CID 102988636
2,2-dimethyl-3-octan-2-yloxycyclobutan-1-amine
CID 66357818
2-bromo-1,1-diethyl-4-octan-2-yloxycyclobutane
CID 66343642
2,2-diethyl-N-methyl-3-octan-2-yloxycyclobutan-1-amine
CID 66359037
1,2-di(heptan-2-yloxy)cyclohexane
CID 91603551
1-heptan-2-yloxy-4-methylcyclohexane
CID 71132789
1-amino-3-octan-2-yloxycyclohexane-1-carboxamide
CID 79637541
3-chloro-1-cycloheptyloxyspiro[3.6]decane
CID 66345621
3-chloro-1-(2,2-difluoroethoxy)spiro[3.4]octane
CID 82009453
ethyl 1-(methylamino)-3-octan-2-yloxycyclopentane-1-carboxylate
CID 79646964
(1R,2S,4S,6S,7R)-4-[(2S)-heptan-2-yl]oxy-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decane
CID 15091824
3-(4-methylpentan-2-yloxy)spiro[3.6]decan-1-amine
CID 66357190

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-octan-2-yloxyspiro[3.4]octane?
The IUPAC name of 3-chloro-1-octan-2-yloxyspiro[3.4]octane (CID 66343644) is 3-chloro-1-octan-2-yloxyspiro[3.4]octane.
What is the SMILES notation for 3-chloro-1-octan-2-yloxyspiro[3.4]octane?
The canonical SMILES for 3-chloro-1-octan-2-yloxyspiro[3.4]octane is CCCCCCC(C)OC1CC(Cl)C12CCCC2.
What is the InChIKey of 3-chloro-1-octan-2-yloxyspiro[3.4]octane?
The InChIKey is DWWTXULEYDBJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29ClO/c1-3-4-5-6-9-13(2)18-15-12-14(17)16(15)10-7-8-11-16/h13-15H,3-12H2,1-2H3.
What are the key properties of 3-chloro-1-octan-2-yloxyspiro[3.4]octane?
3-chloro-1-octan-2-yloxyspiro[3.4]octane has a molecular weight of 272.86 g/mol, XLogP of 5.30, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-octan-2-yloxyspiro[3.4]octane is sourced from PubChem (CID 66343644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).