ethyl 3-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate

C14H24O2 — CID 14201281

IUPACethyl 3-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate
SMILESCCOC(=O)CCC1C2CCC(C2)C1(C)C
InChIInChI=1S/C14H24O2/c1-4-16-13(15)8-7-12-10-5-6-11(9-10)14(12,2)3/h10-12H,4-9H2,1-3H3
InChIKeyJAHDGENQAYQJFL-UHFFFAOYSA-N
MW224.34 g/mol
LogP3.40
Rot. Bonds4

About ethyl 3-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate

ethyl 3-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate (PubChem CID 14201281) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is ethyl 3-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate.

Molecular Properties

Compound Nameethyl 3-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate
PubChem CID14201281
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Nameethyl 3-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate
SMILESCCOC(=O)CCC1C2CCC(C2)C1(C)C
InChIInChI=1S/C14H24O2/c1-4-16-13(15)8-7-12-10-5-6-11(9-10)14(12,2)3/h10-12H,4-9H2,1-3H3
InChIKeyJAHDGENQAYQJFL-UHFFFAOYSA-N
XLogP3.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate?
The IUPAC name of ethyl 3-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate (CID 14201281) is ethyl 3-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate.
What is the SMILES notation for ethyl 3-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate?
The canonical SMILES for ethyl 3-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate is CCOC(=O)CCC1C2CCC(C2)C1(C)C.
What is the InChIKey of ethyl 3-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate?
The InChIKey is JAHDGENQAYQJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O2/c1-4-16-13(15)8-7-12-10-5-6-11(9-10)14(12,2)3/h10-12H,4-9H2,1-3H3.
What are the key properties of ethyl 3-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate?
ethyl 3-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate has a molecular weight of 224.34 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate is sourced from PubChem (CID 14201281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).