dimethyl 10-chloro-4-ethenylidene-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate

C16H15ClO5 — CID 71623964

IUPACdimethyl 10-chloro-4-ethenylidene-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate
SMILESC=C=C1CC(C(=O)OC)(C(=O)OC)CC12C=CC(=O)C=C2Cl
InChIInChI=1S/C16H15ClO5/c1-4-10-8-16(13(19)21-2,14(20)22-3)9-15(10)6-5-11(18)7-12(15)17/h5-7H,1,8-9H2,2-3H3
InChIKeyPYUHOSKSQSICSN-UHFFFAOYSA-N
MW322.74 g/mol
LogP2.07
Rot. Bonds2

About dimethyl 10-chloro-4-ethenylidene-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate

dimethyl 10-chloro-4-ethenylidene-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate (PubChem CID 71623964) has the molecular formula C16H15ClO5 and a molecular weight of 322.74 g/mol. Its IUPAC name is dimethyl 10-chloro-4-ethenylidene-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 10-chloro-4-ethenylidene-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate
PubChem CID71623964
Molecular FormulaC16H15ClO5
Molecular Weight322.74 g/mol
Exact Mass322.06
IUPAC Namedimethyl 10-chloro-4-ethenylidene-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate
SMILESC=C=C1CC(C(=O)OC)(C(=O)OC)CC12C=CC(=O)C=C2Cl
InChIInChI=1S/C16H15ClO5/c1-4-10-8-16(13(19)21-2,14(20)22-3)9-15(10)6-5-11(18)7-12(15)17/h5-7H,1,8-9H2,2-3H3
InChIKeyPYUHOSKSQSICSN-UHFFFAOYSA-N
XLogP2.07
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.74
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 10-chloro-4-ethenylidene-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate?
The IUPAC name of dimethyl 10-chloro-4-ethenylidene-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate (CID 71623964) is dimethyl 10-chloro-4-ethenylidene-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate.
What is the SMILES notation for dimethyl 10-chloro-4-ethenylidene-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate?
The canonical SMILES for dimethyl 10-chloro-4-ethenylidene-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate is C=C=C1CC(C(=O)OC)(C(=O)OC)CC12C=CC(=O)C=C2Cl.
What is the InChIKey of dimethyl 10-chloro-4-ethenylidene-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate?
The InChIKey is PYUHOSKSQSICSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClO5/c1-4-10-8-16(13(19)21-2,14(20)22-3)9-15(10)6-5-11(18)7-12(15)17/h5-7H,1,8-9H2,2-3H3.
What are the key properties of dimethyl 10-chloro-4-ethenylidene-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate?
dimethyl 10-chloro-4-ethenylidene-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate has a molecular weight of 322.74 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 10-chloro-4-ethenylidene-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate is sourced from PubChem (CID 71623964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).