ethyl 3-(diethoxymethyl)bicyclo[2.2.1]heptane-2-carboxylate

C15H26O4 — CID 12800684

IUPACethyl 3-(diethoxymethyl)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)C1C2CCC(C2)C1C(OCC)OCC
InChIInChI=1S/C15H26O4/c1-4-17-14(16)12-10-7-8-11(9-10)13(12)15(18-5-2)19-6-3/h10-13,15H,4-9H2,1-3H3
InChIKeyMAQXPDYCYVVANE-UHFFFAOYSA-N
MW270.37 g/mol
LogP2.61
Rot. Bonds7

About ethyl 3-(diethoxymethyl)bicyclo[2.2.1]heptane-2-carboxylate

ethyl 3-(diethoxymethyl)bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 12800684) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is ethyl 3-(diethoxymethyl)bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(diethoxymethyl)bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID12800684
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Nameethyl 3-(diethoxymethyl)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)C1C2CCC(C2)C1C(OCC)OCC
InChIInChI=1S/C15H26O4/c1-4-17-14(16)12-10-7-8-11(9-10)13(12)15(18-5-2)19-6-3/h10-13,15H,4-9H2,1-3H3
InChIKeyMAQXPDYCYVVANE-UHFFFAOYSA-N
XLogP2.61
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(diethoxymethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of ethyl 3-(diethoxymethyl)bicyclo[2.2.1]heptane-2-carboxylate (CID 12800684) is ethyl 3-(diethoxymethyl)bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for ethyl 3-(diethoxymethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for ethyl 3-(diethoxymethyl)bicyclo[2.2.1]heptane-2-carboxylate is CCOC(=O)C1C2CCC(C2)C1C(OCC)OCC.
What is the InChIKey of ethyl 3-(diethoxymethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is MAQXPDYCYVVANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O4/c1-4-17-14(16)12-10-7-8-11(9-10)13(12)15(18-5-2)19-6-3/h10-13,15H,4-9H2,1-3H3.
What are the key properties of ethyl 3-(diethoxymethyl)bicyclo[2.2.1]heptane-2-carboxylate?
ethyl 3-(diethoxymethyl)bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 270.37 g/mol, XLogP of 2.61, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(diethoxymethyl)bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 12800684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).