8-chloro-9-methoxy-1,4-dioxaspiro[4.4]non-8-en-7-one

C8H9ClO4 — CID 15383054

IUPAC8-chloro-9-methoxy-1,4-dioxaspiro[4.4]non-8-en-7-one
SMILESCOC1=C(Cl)C(=O)CC12OCCO2
InChIInChI=1S/C8H9ClO4/c1-11-7-6(9)5(10)4-8(7)12-2-3-13-8/h2-4H2,1H3
InChIKeyJLBCGEYHBLUQIK-UHFFFAOYSA-N
MW204.61 g/mol
LogP0.80
Rot. Bonds1

About 8-chloro-9-methoxy-1,4-dioxaspiro[4.4]non-8-en-7-one

8-chloro-9-methoxy-1,4-dioxaspiro[4.4]non-8-en-7-one (PubChem CID 15383054) has the molecular formula C8H9ClO4 and a molecular weight of 204.61 g/mol. Its IUPAC name is 8-chloro-9-methoxy-1,4-dioxaspiro[4.4]non-8-en-7-one.

Molecular Properties

Compound Name8-chloro-9-methoxy-1,4-dioxaspiro[4.4]non-8-en-7-one
PubChem CID15383054
Molecular FormulaC8H9ClO4
Molecular Weight204.61 g/mol
Exact Mass204.02
IUPAC Name8-chloro-9-methoxy-1,4-dioxaspiro[4.4]non-8-en-7-one
SMILESCOC1=C(Cl)C(=O)CC12OCCO2
InChIInChI=1S/C8H9ClO4/c1-11-7-6(9)5(10)4-8(7)12-2-3-13-8/h2-4H2,1H3
InChIKeyJLBCGEYHBLUQIK-UHFFFAOYSA-N
XLogP0.80
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.61
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Related Compounds

2,5-Dichloro-3,4,4-trimethoxycyclopent-2-en-1-one
CID 129756044
1,3-Dichloro-4-methoxy-6,9-dioxaspiro[4.4]non-3-en-2-one
CID 3589385
Iebntxbzkscrsi-uhfffaoysa-
CID 10857223
9-Methoxy-1,4-dioxaspiro[4.4]non-8-en-7-one
CID 15491394
(6S)-6,8-dichloro-9-methoxy-1,4-dioxaspiro[4.4]non-8-en-7-one
CID 706395
(6R)-6,8-dichloro-9-methoxy-1,4-dioxaspiro[4.4]non-8-en-7-one
CID 706394
6,8-Dichloro-9-prop-2-enoxy-1,4-dioxaspiro[4.4]non-8-en-7-one
CID 15315374
6,8-Dichloro-9-prop-2-enoxy-1,4-dioxaspiro[4.4]non-8-en-7-one
CID 15315374

Frequently Asked Questions

What is the IUPAC name of 8-chloro-9-methoxy-1,4-dioxaspiro[4.4]non-8-en-7-one?
The IUPAC name of 8-chloro-9-methoxy-1,4-dioxaspiro[4.4]non-8-en-7-one (CID 15383054) is 8-chloro-9-methoxy-1,4-dioxaspiro[4.4]non-8-en-7-one.
What is the SMILES notation for 8-chloro-9-methoxy-1,4-dioxaspiro[4.4]non-8-en-7-one?
The canonical SMILES for 8-chloro-9-methoxy-1,4-dioxaspiro[4.4]non-8-en-7-one is COC1=C(Cl)C(=O)CC12OCCO2.
What is the InChIKey of 8-chloro-9-methoxy-1,4-dioxaspiro[4.4]non-8-en-7-one?
The InChIKey is JLBCGEYHBLUQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClO4/c1-11-7-6(9)5(10)4-8(7)12-2-3-13-8/h2-4H2,1H3.
What are the key properties of 8-chloro-9-methoxy-1,4-dioxaspiro[4.4]non-8-en-7-one?
8-chloro-9-methoxy-1,4-dioxaspiro[4.4]non-8-en-7-one has a molecular weight of 204.61 g/mol, XLogP of 0.80, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-9-methoxy-1,4-dioxaspiro[4.4]non-8-en-7-one is sourced from PubChem (CID 15383054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).