(2Z)-2-(1,4-dioxaspiro[4.5]decan-7-ylidene)butanoic acid

C12H18O4 — CID 165441162

IUPAC(2Z)-2-(1,4-dioxaspiro[4.5]decan-7-ylidene)butanoic acid
SMILESCC/C(C(=O)O)=C1\CCCC2(C1)OCCO2
InChIInChI=1S/C12H18O4/c1-2-10(11(13)14)9-4-3-5-12(8-9)15-6-7-16-12/h2-8H2,1H3,(H,13,14)/b10-9-
InChIKeyWGHPFCFWIONNAW-KTKRTIGZSA-N
MW226.27 g/mol
LogP2.09
Rot. Bonds2

About (2Z)-2-(1,4-dioxaspiro[4.5]decan-7-ylidene)butanoic acid

(2Z)-2-(1,4-dioxaspiro[4.5]decan-7-ylidene)butanoic acid (PubChem CID 165441162) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is (2Z)-2-(1,4-dioxaspiro[4.5]decan-7-ylidene)butanoic acid.

Molecular Properties

Compound Name(2Z)-2-(1,4-dioxaspiro[4.5]decan-7-ylidene)butanoic acid
PubChem CID165441162
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name(2Z)-2-(1,4-dioxaspiro[4.5]decan-7-ylidene)butanoic acid
SMILESCC/C(C(=O)O)=C1\CCCC2(C1)OCCO2
InChIInChI=1S/C12H18O4/c1-2-10(11(13)14)9-4-3-5-12(8-9)15-6-7-16-12/h2-8H2,1H3,(H,13,14)/b10-9-
InChIKeyWGHPFCFWIONNAW-KTKRTIGZSA-N
XLogP2.09
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.09
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 (2Z)-2-(1,4-dioxaspiro[4.5]decan-7-ylidene)butanoic acid?
The IUPAC name of (2Z)-2-(1,4-dioxaspiro[4.5]decan-7-ylidene)butanoic acid (CID 165441162) is (2Z)-2-(1,4-dioxaspiro[4.5]decan-7-ylidene)butanoic acid.
What is the SMILES notation for (2Z)-2-(1,4-dioxaspiro[4.5]decan-7-ylidene)butanoic acid?
The canonical SMILES for (2Z)-2-(1,4-dioxaspiro[4.5]decan-7-ylidene)butanoic acid is CC/C(C(=O)O)=C1\CCCC2(C1)OCCO2.
What is the InChIKey of (2Z)-2-(1,4-dioxaspiro[4.5]decan-7-ylidene)butanoic acid?
The InChIKey is WGHPFCFWIONNAW-KTKRTIGZSA-N. The full InChI is InChI=1S/C12H18O4/c1-2-10(11(13)14)9-4-3-5-12(8-9)15-6-7-16-12/h2-8H2,1H3,(H,13,14)/b10-9-.
What are the key properties of (2Z)-2-(1,4-dioxaspiro[4.5]decan-7-ylidene)butanoic acid?
(2Z)-2-(1,4-dioxaspiro[4.5]decan-7-ylidene)butanoic acid has a molecular weight of 226.27 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(1,4-dioxaspiro[4.5]decan-7-ylidene)butanoic acid is sourced from PubChem (CID 165441162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).