dimethyl 4-propan-2-ylidenespiro[4.5]decane-2,2-dicarboxylate

C17H26O4 — CID 134980377

IUPACdimethyl 4-propan-2-ylidenespiro[4.5]decane-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC(=C(C)C)C2(CCCCC2)C1
InChIInChI=1S/C17H26O4/c1-12(2)13-10-17(14(18)20-3,15(19)21-4)11-16(13)8-6-5-7-9-16/h5-11H2,1-4H3
InChIKeyFHGKBFJKPNONMM-UHFFFAOYSA-N
MW294.39 g/mol
LogP3.40
Rot. Bonds2

About dimethyl 4-propan-2-ylidenespiro[4.5]decane-2,2-dicarboxylate

dimethyl 4-propan-2-ylidenespiro[4.5]decane-2,2-dicarboxylate (PubChem CID 134980377) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is dimethyl 4-propan-2-ylidenespiro[4.5]decane-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-propan-2-ylidenespiro[4.5]decane-2,2-dicarboxylate
PubChem CID134980377
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Namedimethyl 4-propan-2-ylidenespiro[4.5]decane-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC(=C(C)C)C2(CCCCC2)C1
InChIInChI=1S/C17H26O4/c1-12(2)13-10-17(14(18)20-3,15(19)21-4)11-16(13)8-6-5-7-9-16/h5-11H2,1-4H3
InChIKeyFHGKBFJKPNONMM-UHFFFAOYSA-N
XLogP3.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze dimethyl 4-propan-2-ylidenespiro[4.5]decane-2,2-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-propan-2-ylidenespiro[4.5]decane-2,2-dicarboxylate?
The IUPAC name of dimethyl 4-propan-2-ylidenespiro[4.5]decane-2,2-dicarboxylate (CID 134980377) is dimethyl 4-propan-2-ylidenespiro[4.5]decane-2,2-dicarboxylate.
What is the SMILES notation for dimethyl 4-propan-2-ylidenespiro[4.5]decane-2,2-dicarboxylate?
The canonical SMILES for dimethyl 4-propan-2-ylidenespiro[4.5]decane-2,2-dicarboxylate is COC(=O)C1(C(=O)OC)CC(=C(C)C)C2(CCCCC2)C1.
What is the InChIKey of dimethyl 4-propan-2-ylidenespiro[4.5]decane-2,2-dicarboxylate?
The InChIKey is FHGKBFJKPNONMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O4/c1-12(2)13-10-17(14(18)20-3,15(19)21-4)11-16(13)8-6-5-7-9-16/h5-11H2,1-4H3.
What are the key properties of dimethyl 4-propan-2-ylidenespiro[4.5]decane-2,2-dicarboxylate?
dimethyl 4-propan-2-ylidenespiro[4.5]decane-2,2-dicarboxylate has a molecular weight of 294.39 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-propan-2-ylidenespiro[4.5]decane-2,2-dicarboxylate is sourced from PubChem (CID 134980377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).