8-(2-chlorophenyl)-1,4-dioxaspiro[4.5]decane-8-carboxylic acid

C15H17ClO4 — CID 12595559

IUPAC8-(2-chlorophenyl)-1,4-dioxaspiro[4.5]decane-8-carboxylic acid
SMILESO=C(O)C1(c2ccccc2Cl)CCC2(CC1)OCCO2
InChIInChI=1S/C15H17ClO4/c16-12-4-2-1-3-11(12)14(13(17)18)5-7-15(8-6-14)19-9-10-20-15/h1-4H,5-10H2,(H,17,18)
InChIKeyDIJXQQRVMPMORF-UHFFFAOYSA-N
MW296.75 g/mol
LogP2.98
Rot. Bonds2

About 8-(2-chlorophenyl)-1,4-dioxaspiro[4.5]decane-8-carboxylic acid

8-(2-chlorophenyl)-1,4-dioxaspiro[4.5]decane-8-carboxylic acid (PubChem CID 12595559) has the molecular formula C15H17ClO4 and a molecular weight of 296.75 g/mol. Its IUPAC name is 8-(2-chlorophenyl)-1,4-dioxaspiro[4.5]decane-8-carboxylic acid.

Molecular Properties

Compound Name8-(2-chlorophenyl)-1,4-dioxaspiro[4.5]decane-8-carboxylic acid
PubChem CID12595559
Molecular FormulaC15H17ClO4
Molecular Weight296.75 g/mol
Exact Mass296.08
IUPAC Name8-(2-chlorophenyl)-1,4-dioxaspiro[4.5]decane-8-carboxylic acid
SMILESO=C(O)C1(c2ccccc2Cl)CCC2(CC1)OCCO2
InChIInChI=1S/C15H17ClO4/c16-12-4-2-1-3-11(12)14(13(17)18)5-7-15(8-6-14)19-9-10-20-15/h1-4H,5-10H2,(H,17,18)
InChIKeyDIJXQQRVMPMORF-UHFFFAOYSA-N
XLogP2.98
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.75
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-(2-chlorophenyl)-1,4-dioxaspiro[4.5]decane-8-carboxylic acid?
The IUPAC name of 8-(2-chlorophenyl)-1,4-dioxaspiro[4.5]decane-8-carboxylic acid (CID 12595559) is 8-(2-chlorophenyl)-1,4-dioxaspiro[4.5]decane-8-carboxylic acid.
What is the SMILES notation for 8-(2-chlorophenyl)-1,4-dioxaspiro[4.5]decane-8-carboxylic acid?
The canonical SMILES for 8-(2-chlorophenyl)-1,4-dioxaspiro[4.5]decane-8-carboxylic acid is O=C(O)C1(c2ccccc2Cl)CCC2(CC1)OCCO2.
What is the InChIKey of 8-(2-chlorophenyl)-1,4-dioxaspiro[4.5]decane-8-carboxylic acid?
The InChIKey is DIJXQQRVMPMORF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClO4/c16-12-4-2-1-3-11(12)14(13(17)18)5-7-15(8-6-14)19-9-10-20-15/h1-4H,5-10H2,(H,17,18).
What are the key properties of 8-(2-chlorophenyl)-1,4-dioxaspiro[4.5]decane-8-carboxylic acid?
8-(2-chlorophenyl)-1,4-dioxaspiro[4.5]decane-8-carboxylic acid has a molecular weight of 296.75 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-chlorophenyl)-1,4-dioxaspiro[4.5]decane-8-carboxylic acid is sourced from PubChem (CID 12595559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).