4-chloro-2-(2,6-dioxaspiro[4.5]decan-9-yloxy)benzoic acid

C15H17ClO5 — CID 79898959

IUPAC4-chloro-2-(2,6-dioxaspiro[4.5]decan-9-yloxy)benzoic acid
SMILESO=C(O)c1ccc(Cl)cc1OC1CCOC2(CCOC2)C1
InChIInChI=1S/C15H17ClO5/c16-10-1-2-12(14(17)18)13(7-10)21-11-3-5-20-15(8-11)4-6-19-9-15/h1-2,7,11H,3-6,8-9H2,(H,17,18)
InChIKeyAOOSDWRVSBYBOF-UHFFFAOYSA-N
MW312.75 g/mol
LogP2.76
Rot. Bonds3

About 4-chloro-2-(2,6-dioxaspiro[4.5]decan-9-yloxy)benzoic acid

4-chloro-2-(2,6-dioxaspiro[4.5]decan-9-yloxy)benzoic acid (PubChem CID 79898959) has the molecular formula C15H17ClO5 and a molecular weight of 312.75 g/mol. Its IUPAC name is 4-chloro-2-(2,6-dioxaspiro[4.5]decan-9-yloxy)benzoic acid.

Molecular Properties

Compound Name4-chloro-2-(2,6-dioxaspiro[4.5]decan-9-yloxy)benzoic acid
PubChem CID79898959
Molecular FormulaC15H17ClO5
Molecular Weight312.75 g/mol
Exact Mass312.08
IUPAC Name4-chloro-2-(2,6-dioxaspiro[4.5]decan-9-yloxy)benzoic acid
SMILESO=C(O)c1ccc(Cl)cc1OC1CCOC2(CCOC2)C1
InChIInChI=1S/C15H17ClO5/c16-10-1-2-12(14(17)18)13(7-10)21-11-3-5-20-15(8-11)4-6-19-9-15/h1-2,7,11H,3-6,8-9H2,(H,17,18)
InChIKeyAOOSDWRVSBYBOF-UHFFFAOYSA-N
XLogP2.76
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2,6-dioxaspiro[4.5]decan-9-yloxy)benzoic acid?
The IUPAC name of 4-chloro-2-(2,6-dioxaspiro[4.5]decan-9-yloxy)benzoic acid (CID 79898959) is 4-chloro-2-(2,6-dioxaspiro[4.5]decan-9-yloxy)benzoic acid.
What is the SMILES notation for 4-chloro-2-(2,6-dioxaspiro[4.5]decan-9-yloxy)benzoic acid?
The canonical SMILES for 4-chloro-2-(2,6-dioxaspiro[4.5]decan-9-yloxy)benzoic acid is O=C(O)c1ccc(Cl)cc1OC1CCOC2(CCOC2)C1.
What is the InChIKey of 4-chloro-2-(2,6-dioxaspiro[4.5]decan-9-yloxy)benzoic acid?
The InChIKey is AOOSDWRVSBYBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClO5/c16-10-1-2-12(14(17)18)13(7-10)21-11-3-5-20-15(8-11)4-6-19-9-15/h1-2,7,11H,3-6,8-9H2,(H,17,18).
What are the key properties of 4-chloro-2-(2,6-dioxaspiro[4.5]decan-9-yloxy)benzoic acid?
4-chloro-2-(2,6-dioxaspiro[4.5]decan-9-yloxy)benzoic acid has a molecular weight of 312.75 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2,6-dioxaspiro[4.5]decan-9-yloxy)benzoic acid is sourced from PubChem (CID 79898959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).