diethyl 2-(6-propylspiro[3.3]heptan-2-yl)propanedioate

C17H28O4 — CID 59254006

IUPACdiethyl 2-(6-propylspiro[3.3]heptan-2-yl)propanedioate
SMILESCCCC1CC2(C1)CC(C(C(=O)OCC)C(=O)OCC)C2
InChIInChI=1S/C17H28O4/c1-4-7-12-8-17(9-12)10-13(11-17)14(15(18)20-5-2)16(19)21-6-3/h12-14H,4-11H2,1-3H3
InChIKeySZGLPDWOSPVPJG-UHFFFAOYSA-N
MW296.41 g/mol
LogP3.34
Rot. Bonds7

About diethyl 2-(6-propylspiro[3.3]heptan-2-yl)propanedioate

diethyl 2-(6-propylspiro[3.3]heptan-2-yl)propanedioate (PubChem CID 59254006) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is diethyl 2-(6-propylspiro[3.3]heptan-2-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(6-propylspiro[3.3]heptan-2-yl)propanedioate
PubChem CID59254006
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Namediethyl 2-(6-propylspiro[3.3]heptan-2-yl)propanedioate
SMILESCCCC1CC2(C1)CC(C(C(=O)OCC)C(=O)OCC)C2
InChIInChI=1S/C17H28O4/c1-4-7-12-8-17(9-12)10-13(11-17)14(15(18)20-5-2)16(19)21-6-3/h12-14H,4-11H2,1-3H3
InChIKeySZGLPDWOSPVPJG-UHFFFAOYSA-N
XLogP3.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-2-amino-2-spiro[2.3]hexan-5-ylacetate
CID 166888751
diethyl 2-(1,1-dimethylsiletan-3-yl)propanedioate
CID 139777855
ethyl 1-cyano-3-propylcyclobutane-1-carboxylate
CID 79559745
diethyl 2-(4-methoxycyclohexyl)propanedioate
CID 166470124
diethyl 2-[(1S,4S)-3-oxo-4-propylcyclohexyl]propanedioate
CID 129387947
ethyl (2S)-2-amino-2-[(7S)-spiro[2.5]octan-7-yl]acetate
CID 167527386
ethyl 2-(1-fluoro-4-propylcyclohexyl)-2-hydroxyacetate
CID 165450789
3-ethoxy-2-(oxan-4-yl)-3-oxopropanoic acid
CID 103973485
diethyl 2-propylcyclopropane-1,1-dicarboxylate
CID 14811904
ethyl 2-(1-amino-4-propylcyclohexyl)acetate
CID 79848370
diethyl 2-(5-butyl-1,3-dioxan-2-yl)propanedioate
CID 22378551
3-ethoxy-3-oxo-2-(oxolan-3-yl)propanoic acid
CID 103973494

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(6-propylspiro[3.3]heptan-2-yl)propanedioate?
The IUPAC name of diethyl 2-(6-propylspiro[3.3]heptan-2-yl)propanedioate (CID 59254006) is diethyl 2-(6-propylspiro[3.3]heptan-2-yl)propanedioate.
What is the SMILES notation for diethyl 2-(6-propylspiro[3.3]heptan-2-yl)propanedioate?
The canonical SMILES for diethyl 2-(6-propylspiro[3.3]heptan-2-yl)propanedioate is CCCC1CC2(C1)CC(C(C(=O)OCC)C(=O)OCC)C2.
What is the InChIKey of diethyl 2-(6-propylspiro[3.3]heptan-2-yl)propanedioate?
The InChIKey is SZGLPDWOSPVPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O4/c1-4-7-12-8-17(9-12)10-13(11-17)14(15(18)20-5-2)16(19)21-6-3/h12-14H,4-11H2,1-3H3.
What are the key properties of diethyl 2-(6-propylspiro[3.3]heptan-2-yl)propanedioate?
diethyl 2-(6-propylspiro[3.3]heptan-2-yl)propanedioate has a molecular weight of 296.41 g/mol, XLogP of 3.34, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(6-propylspiro[3.3]heptan-2-yl)propanedioate is sourced from PubChem (CID 59254006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).