1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate

C9H11O4- — CID 86746007

IUPAC1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate
SMILESO=C([O-])C1=CCCC2(C1)OCCO2
InChIInChI=1S/C9H12O4/c10-8(11)7-2-1-3-9(6-7)12-4-5-13-9/h2H,1,3-6H2,(H,10,11)/p-1
InChIKeyONQZTWDWBRFVAW-UHFFFAOYSA-M
MW183.18 g/mol
LogP-0.41
Rot. Bonds1

About 1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate

1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate (PubChem CID 86746007) has the molecular formula C9H11O4- and a molecular weight of 183.18 g/mol. Its IUPAC name is 1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate.

Molecular Properties

Compound Name1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate
PubChem CID86746007
Molecular FormulaC9H11O4-
Molecular Weight183.18 g/mol
Exact Mass183.07
IUPAC Name1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate
SMILESO=C([O-])C1=CCCC2(C1)OCCO2
InChIInChI=1S/C9H12O4/c10-8(11)7-2-1-3-9(6-7)12-4-5-13-9/h2H,1,3-6H2,(H,10,11)/p-1
InChIKeyONQZTWDWBRFVAW-UHFFFAOYSA-M
XLogP-0.41
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.18
LogP ≤ 5-0.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate?
The IUPAC name of 1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate (CID 86746007) is 1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate.
What is the SMILES notation for 1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate?
The canonical SMILES for 1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate is O=C([O-])C1=CCCC2(C1)OCCO2.
What is the InChIKey of 1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate?
The InChIKey is ONQZTWDWBRFVAW-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H12O4/c10-8(11)7-2-1-3-9(6-7)12-4-5-13-9/h2H,1,3-6H2,(H,10,11)/p-1.
What are the key properties of 1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate?
1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate has a molecular weight of 183.18 g/mol, XLogP of -0.41, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate is sourced from PubChem (CID 86746007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).