2-(3-fluoro-1,4-dioxaspiro[4.5]decan-8-ylidene)acetic acid

C10H13FO4 — CID 175459011

IUPAC2-(3-fluoro-1,4-dioxaspiro[4.5]decan-8-ylidene)acetic acid
SMILESO=C(O)C=C1CCC2(CC1)OCC(F)O2
InChIInChI=1S/C10H13FO4/c11-8-6-14-10(15-8)3-1-7(2-4-10)5-9(12)13/h5,8H,1-4,6H2,(H,12,13)/b7-5-
InChIKeyFEKLWJWIMKBOFP-ALCCZGGFSA-N
MW216.21 g/mol
LogP1.61
Rot. Bonds1

About 2-(3-fluoro-1,4-dioxaspiro[4.5]decan-8-ylidene)acetic acid

2-(3-fluoro-1,4-dioxaspiro[4.5]decan-8-ylidene)acetic acid (PubChem CID 175459011) has the molecular formula C10H13FO4 and a molecular weight of 216.21 g/mol. Its IUPAC name is 2-(3-fluoro-1,4-dioxaspiro[4.5]decan-8-ylidene)acetic acid.

Molecular Properties

Compound Name2-(3-fluoro-1,4-dioxaspiro[4.5]decan-8-ylidene)acetic acid
PubChem CID175459011
Molecular FormulaC10H13FO4
Molecular Weight216.21 g/mol
Exact Mass216.08
IUPAC Name2-(3-fluoro-1,4-dioxaspiro[4.5]decan-8-ylidene)acetic acid
SMILESO=C(O)C=C1CCC2(CC1)OCC(F)O2
InChIInChI=1S/C10H13FO4/c11-8-6-14-10(15-8)3-1-7(2-4-10)5-9(12)13/h5,8H,1-4,6H2,(H,12,13)/b7-5-
InChIKeyFEKLWJWIMKBOFP-ALCCZGGFSA-N
XLogP1.61
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.21
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-1,4-dioxaspiro[4.5]decan-8-ylidene)acetic acid?
The IUPAC name of 2-(3-fluoro-1,4-dioxaspiro[4.5]decan-8-ylidene)acetic acid (CID 175459011) is 2-(3-fluoro-1,4-dioxaspiro[4.5]decan-8-ylidene)acetic acid.
What is the SMILES notation for 2-(3-fluoro-1,4-dioxaspiro[4.5]decan-8-ylidene)acetic acid?
The canonical SMILES for 2-(3-fluoro-1,4-dioxaspiro[4.5]decan-8-ylidene)acetic acid is O=C(O)C=C1CCC2(CC1)OCC(F)O2.
What is the InChIKey of 2-(3-fluoro-1,4-dioxaspiro[4.5]decan-8-ylidene)acetic acid?
The InChIKey is FEKLWJWIMKBOFP-ALCCZGGFSA-N. The full InChI is InChI=1S/C10H13FO4/c11-8-6-14-10(15-8)3-1-7(2-4-10)5-9(12)13/h5,8H,1-4,6H2,(H,12,13)/b7-5-.
What are the key properties of 2-(3-fluoro-1,4-dioxaspiro[4.5]decan-8-ylidene)acetic acid?
2-(3-fluoro-1,4-dioxaspiro[4.5]decan-8-ylidene)acetic acid has a molecular weight of 216.21 g/mol, XLogP of 1.61, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-1,4-dioxaspiro[4.5]decan-8-ylidene)acetic acid is sourced from PubChem (CID 175459011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).