1-[5-chloro-2-(2,6-dioxaspiro[4.5]decan-9-yloxy)phenyl]ethanone

C16H19ClO4 — CID 79901655

IUPAC1-[5-chloro-2-(2,6-dioxaspiro[4.5]decan-9-yloxy)phenyl]ethanone
SMILESCC(=O)c1cc(Cl)ccc1OC1CCOC2(CCOC2)C1
InChIInChI=1S/C16H19ClO4/c1-11(18)14-8-12(17)2-3-15(14)21-13-4-6-20-16(9-13)5-7-19-10-16/h2-3,8,13H,4-7,9-10H2,1H3
InChIKeyOCBQZRGQEGYJIB-UHFFFAOYSA-N
MW310.78 g/mol
LogP3.26
Rot. Bonds3

About 1-[5-chloro-2-(2,6-dioxaspiro[4.5]decan-9-yloxy)phenyl]ethanone

1-[5-chloro-2-(2,6-dioxaspiro[4.5]decan-9-yloxy)phenyl]ethanone (PubChem CID 79901655) has the molecular formula C16H19ClO4 and a molecular weight of 310.78 g/mol. Its IUPAC name is 1-[5-chloro-2-(2,6-dioxaspiro[4.5]decan-9-yloxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[5-chloro-2-(2,6-dioxaspiro[4.5]decan-9-yloxy)phenyl]ethanone
PubChem CID79901655
Molecular FormulaC16H19ClO4
Molecular Weight310.78 g/mol
Exact Mass310.10
IUPAC Name1-[5-chloro-2-(2,6-dioxaspiro[4.5]decan-9-yloxy)phenyl]ethanone
SMILESCC(=O)c1cc(Cl)ccc1OC1CCOC2(CCOC2)C1
InChIInChI=1S/C16H19ClO4/c1-11(18)14-8-12(17)2-3-15(14)21-13-4-6-20-16(9-13)5-7-19-10-16/h2-3,8,13H,4-7,9-10H2,1H3
InChIKeyOCBQZRGQEGYJIB-UHFFFAOYSA-N
XLogP3.26
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[5-chloro-2-(2,6-dioxaspiro[4.5]decan-9-yloxy)phenyl]ethanone with MolForge

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Related Compounds

4-chloro-2-(2,6-dioxaspiro[4.5]decan-9-yloxy)benzoic acid
CID 79898959
4-(2,6-dioxaspiro[4.5]decan-9-yloxy)-3-fluorobenzoic acid
CID 107690082
4-amino-3-(2,6-dioxaspiro[4.5]decan-9-yloxy)benzoic acid
CID 79900845
4-(2,6-dioxaspiro[4.5]decan-9-yloxy)-2-fluorobenzoic acid
CID 107675399
[4-(2,6-dioxaspiro[4.5]decan-9-yloxy)-3-methoxyphenyl]methanol
CID 79898778
[3-(2,6-dioxaspiro[4.5]decan-9-yloxy)-4-methoxyphenyl]methanol
CID 79898781
2-(2,6-dioxaspiro[4.5]decan-9-yloxy)-5-methoxyaniline
CID 79904832
2-[2-(2,6-dioxaspiro[4.5]decan-9-yloxy)-5-methylphenyl]ethanamine
CID 79908450
(1R)-1-[5-chloro-2-(6-oxaspiro[4.5]decan-9-yloxy)phenyl]ethanol
CID 79899374
2-amino-5-(2,6-dioxaspiro[4.5]decan-9-yloxy)benzoic acid
CID 107077160
2-(2,6-dioxaspiro[4.5]decan-9-yloxy)-N'-hydroxybenzenecarboximidamide
CID 79902453
8-(5-chloro-2-methylphenoxy)-5-oxaspiro[3.5]nonane
CID 79923323

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-(2,6-dioxaspiro[4.5]decan-9-yloxy)phenyl]ethanone?
The IUPAC name of 1-[5-chloro-2-(2,6-dioxaspiro[4.5]decan-9-yloxy)phenyl]ethanone (CID 79901655) is 1-[5-chloro-2-(2,6-dioxaspiro[4.5]decan-9-yloxy)phenyl]ethanone.
What is the SMILES notation for 1-[5-chloro-2-(2,6-dioxaspiro[4.5]decan-9-yloxy)phenyl]ethanone?
The canonical SMILES for 1-[5-chloro-2-(2,6-dioxaspiro[4.5]decan-9-yloxy)phenyl]ethanone is CC(=O)c1cc(Cl)ccc1OC1CCOC2(CCOC2)C1.
What is the InChIKey of 1-[5-chloro-2-(2,6-dioxaspiro[4.5]decan-9-yloxy)phenyl]ethanone?
The InChIKey is OCBQZRGQEGYJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClO4/c1-11(18)14-8-12(17)2-3-15(14)21-13-4-6-20-16(9-13)5-7-19-10-16/h2-3,8,13H,4-7,9-10H2,1H3.
What are the key properties of 1-[5-chloro-2-(2,6-dioxaspiro[4.5]decan-9-yloxy)phenyl]ethanone?
1-[5-chloro-2-(2,6-dioxaspiro[4.5]decan-9-yloxy)phenyl]ethanone has a molecular weight of 310.78 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-(2,6-dioxaspiro[4.5]decan-9-yloxy)phenyl]ethanone is sourced from PubChem (CID 79901655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).