ethyl 4,4-dimethyl-2-propyl-1-oxaspiro[2.4]heptane-2-carboxylate

C14H24O3 — CID 83047841

IUPACethyl 4,4-dimethyl-2-propyl-1-oxaspiro[2.4]heptane-2-carboxylate
SMILESCCCC1(C(=O)OCC)OC12CCCC2(C)C
InChIInChI=1S/C14H24O3/c1-5-8-13(11(15)16-6-2)14(17-13)10-7-9-12(14,3)4/h5-10H2,1-4H3
InChIKeySAAVDGWOCFAFIK-UHFFFAOYSA-N
MW240.34 g/mol
LogP3.07
Rot. Bonds4

About ethyl 4,4-dimethyl-2-propyl-1-oxaspiro[2.4]heptane-2-carboxylate

ethyl 4,4-dimethyl-2-propyl-1-oxaspiro[2.4]heptane-2-carboxylate (PubChem CID 83047841) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is ethyl 4,4-dimethyl-2-propyl-1-oxaspiro[2.4]heptane-2-carboxylate.

Molecular Properties

Compound Nameethyl 4,4-dimethyl-2-propyl-1-oxaspiro[2.4]heptane-2-carboxylate
PubChem CID83047841
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Nameethyl 4,4-dimethyl-2-propyl-1-oxaspiro[2.4]heptane-2-carboxylate
SMILESCCCC1(C(=O)OCC)OC12CCCC2(C)C
InChIInChI=1S/C14H24O3/c1-5-8-13(11(15)16-6-2)14(17-13)10-7-9-12(14,3)4/h5-10H2,1-4H3
InChIKeySAAVDGWOCFAFIK-UHFFFAOYSA-N
XLogP3.07
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,4-dimethyl-2-propyl-1-oxaspiro[2.4]heptane-2-carboxylate?
The IUPAC name of ethyl 4,4-dimethyl-2-propyl-1-oxaspiro[2.4]heptane-2-carboxylate (CID 83047841) is ethyl 4,4-dimethyl-2-propyl-1-oxaspiro[2.4]heptane-2-carboxylate.
What is the SMILES notation for ethyl 4,4-dimethyl-2-propyl-1-oxaspiro[2.4]heptane-2-carboxylate?
The canonical SMILES for ethyl 4,4-dimethyl-2-propyl-1-oxaspiro[2.4]heptane-2-carboxylate is CCCC1(C(=O)OCC)OC12CCCC2(C)C.
What is the InChIKey of ethyl 4,4-dimethyl-2-propyl-1-oxaspiro[2.4]heptane-2-carboxylate?
The InChIKey is SAAVDGWOCFAFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O3/c1-5-8-13(11(15)16-6-2)14(17-13)10-7-9-12(14,3)4/h5-10H2,1-4H3.
What are the key properties of ethyl 4,4-dimethyl-2-propyl-1-oxaspiro[2.4]heptane-2-carboxylate?
ethyl 4,4-dimethyl-2-propyl-1-oxaspiro[2.4]heptane-2-carboxylate has a molecular weight of 240.34 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4-dimethyl-2-propyl-1-oxaspiro[2.4]heptane-2-carboxylate is sourced from PubChem (CID 83047841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).