ethyl 2-(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)propanoate

C14H24O2 — CID 13039161

IUPACethyl 2-(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)propanoate
SMILESCCOC(=O)C(C)C12CCC(CC1)C2(C)C
InChIInChI=1S/C14H24O2/c1-5-16-12(15)10(2)14-8-6-11(7-9-14)13(14,3)4/h10-11H,5-9H2,1-4H3
InChIKeyRQGRROLUWVEGSM-UHFFFAOYSA-N
MW224.34 g/mol
LogP3.40
Rot. Bonds3

About ethyl 2-(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)propanoate

ethyl 2-(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)propanoate (PubChem CID 13039161) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is ethyl 2-(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)propanoate.

Molecular Properties

Compound Nameethyl 2-(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)propanoate
PubChem CID13039161
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Nameethyl 2-(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)propanoate
SMILESCCOC(=O)C(C)C12CCC(CC1)C2(C)C
InChIInChI=1S/C14H24O2/c1-5-16-12(15)10(2)14-8-6-11(7-9-14)13(14,3)4/h10-11H,5-9H2,1-4H3
InChIKeyRQGRROLUWVEGSM-UHFFFAOYSA-N
XLogP3.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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 2-(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)propanoate?
The IUPAC name of ethyl 2-(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)propanoate (CID 13039161) is ethyl 2-(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)propanoate.
What is the SMILES notation for ethyl 2-(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)propanoate?
The canonical SMILES for ethyl 2-(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)propanoate is CCOC(=O)C(C)C12CCC(CC1)C2(C)C.
What is the InChIKey of ethyl 2-(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)propanoate?
The InChIKey is RQGRROLUWVEGSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O2/c1-5-16-12(15)10(2)14-8-6-11(7-9-14)13(14,3)4/h10-11H,5-9H2,1-4H3.
What are the key properties of ethyl 2-(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)propanoate?
ethyl 2-(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)propanoate has a molecular weight of 224.34 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)propanoate is sourced from PubChem (CID 13039161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).