8-chloro-9-prop-2-ynoxy-1,4-dioxaspiro[4.4]non-8-en-7-one

C10H9ClO4 — CID 10857223

IUPAC8-chloro-9-prop-2-ynoxy-1,4-dioxaspiro[4.4]non-8-en-7-one
SMILESC#CCOC1=C(Cl)C(=O)CC12OCCO2
InChIInChI=1S/C10H9ClO4/c1-2-3-13-9-8(11)7(12)6-10(9)14-4-5-15-10/h1H,3-6H2
InChIKeyIEBNTXBZKSCRSI-UHFFFAOYSA-N
MW228.63 g/mol
LogP0.80
Rot. Bonds2

About 8-chloro-9-prop-2-ynoxy-1,4-dioxaspiro[4.4]non-8-en-7-one

8-chloro-9-prop-2-ynoxy-1,4-dioxaspiro[4.4]non-8-en-7-one (PubChem CID 10857223) has the molecular formula C10H9ClO4 and a molecular weight of 228.63 g/mol. Its IUPAC name is 8-chloro-9-prop-2-ynoxy-1,4-dioxaspiro[4.4]non-8-en-7-one.

Molecular Properties

Compound Name8-chloro-9-prop-2-ynoxy-1,4-dioxaspiro[4.4]non-8-en-7-one
PubChem CID10857223
Molecular FormulaC10H9ClO4
Molecular Weight228.63 g/mol
Exact Mass228.02
IUPAC Name8-chloro-9-prop-2-ynoxy-1,4-dioxaspiro[4.4]non-8-en-7-one
SMILESC#CCOC1=C(Cl)C(=O)CC12OCCO2
InChIInChI=1S/C10H9ClO4/c1-2-3-13-9-8(11)7(12)6-10(9)14-4-5-15-10/h1H,3-6H2
InChIKeyIEBNTXBZKSCRSI-UHFFFAOYSA-N
XLogP0.80
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.63
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1,3-Dichloro-4-methoxy-6,9-dioxaspiro[4.4]non-3-en-2-one
CID 3589385
(6R)-6,8-dichloro-9-methoxy-1,4-dioxaspiro[4.4]non-8-en-7-one
CID 706394
(6S)-6,8-dichloro-9-methoxy-1,4-dioxaspiro[4.4]non-8-en-7-one
CID 706395
8-Chloro-9-prop-2-enoxy-1,4-dioxaspiro[4.4]non-8-en-7-one
CID 15315373
8-Chloro-9-methoxy-1,4-dioxaspiro[4.4]non-8-en-7-one
CID 15383054

Frequently Asked Questions

What is the IUPAC name of 8-chloro-9-prop-2-ynoxy-1,4-dioxaspiro[4.4]non-8-en-7-one?
The IUPAC name of 8-chloro-9-prop-2-ynoxy-1,4-dioxaspiro[4.4]non-8-en-7-one (CID 10857223) is 8-chloro-9-prop-2-ynoxy-1,4-dioxaspiro[4.4]non-8-en-7-one.
What is the SMILES notation for 8-chloro-9-prop-2-ynoxy-1,4-dioxaspiro[4.4]non-8-en-7-one?
The canonical SMILES for 8-chloro-9-prop-2-ynoxy-1,4-dioxaspiro[4.4]non-8-en-7-one is C#CCOC1=C(Cl)C(=O)CC12OCCO2.
What is the InChIKey of 8-chloro-9-prop-2-ynoxy-1,4-dioxaspiro[4.4]non-8-en-7-one?
The InChIKey is IEBNTXBZKSCRSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClO4/c1-2-3-13-9-8(11)7(12)6-10(9)14-4-5-15-10/h1H,3-6H2.
What are the key properties of 8-chloro-9-prop-2-ynoxy-1,4-dioxaspiro[4.4]non-8-en-7-one?
8-chloro-9-prop-2-ynoxy-1,4-dioxaspiro[4.4]non-8-en-7-one has a molecular weight of 228.63 g/mol, XLogP of 0.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-9-prop-2-ynoxy-1,4-dioxaspiro[4.4]non-8-en-7-one is sourced from PubChem (CID 10857223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).