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

C10H14O4 — CID 18476082

IUPAC2-(1,4-dioxaspiro[4.5]decan-8-ylidene)acetic acid
SMILESO=C(O)C=C1CCC2(CC1)OCCO2
InChIInChI=1S/C10H14O4/c11-9(12)7-8-1-3-10(4-2-8)13-5-6-14-10/h7H,1-6H2,(H,11,12)
InChIKeyBIVITDRRVUSHJW-UHFFFAOYSA-N
MW198.22 g/mol
LogP1.31
Rot. Bonds1

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

2-(1,4-dioxaspiro[4.5]decan-8-ylidene)acetic acid (PubChem CID 18476082) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is 2-(1,4-dioxaspiro[4.5]decan-8-ylidene)acetic acid.

Molecular Properties

Compound Name2-(1,4-dioxaspiro[4.5]decan-8-ylidene)acetic acid
PubChem CID18476082
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name2-(1,4-dioxaspiro[4.5]decan-8-ylidene)acetic acid
SMILESO=C(O)C=C1CCC2(CC1)OCCO2
InChIInChI=1S/C10H14O4/c11-9(12)7-8-1-3-10(4-2-8)13-5-6-14-10/h7H,1-6H2,(H,11,12)
InChIKeyBIVITDRRVUSHJW-UHFFFAOYSA-N
XLogP1.31
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.31
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-(1,4-dioxaspiro[4.5]decan-8-ylidene)acetic acid?
The IUPAC name of 2-(1,4-dioxaspiro[4.5]decan-8-ylidene)acetic acid (CID 18476082) is 2-(1,4-dioxaspiro[4.5]decan-8-ylidene)acetic acid.
What is the SMILES notation for 2-(1,4-dioxaspiro[4.5]decan-8-ylidene)acetic acid?
The canonical SMILES for 2-(1,4-dioxaspiro[4.5]decan-8-ylidene)acetic acid is O=C(O)C=C1CCC2(CC1)OCCO2.
What is the InChIKey of 2-(1,4-dioxaspiro[4.5]decan-8-ylidene)acetic acid?
The InChIKey is BIVITDRRVUSHJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c11-9(12)7-8-1-3-10(4-2-8)13-5-6-14-10/h7H,1-6H2,(H,11,12).
What are the key properties of 2-(1,4-dioxaspiro[4.5]decan-8-ylidene)acetic acid?
2-(1,4-dioxaspiro[4.5]decan-8-ylidene)acetic acid has a molecular weight of 198.22 g/mol, XLogP of 1.31, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxaspiro[4.5]decan-8-ylidene)acetic acid is sourced from PubChem (CID 18476082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).