ethyl 5-propanoyloxybicyclo[2.2.1]heptane-2-carboxylate

C13H20O4 — CID 102096688

IUPACethyl 5-propanoyloxybicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)C1CC2CC1CC2OC(=O)CC
InChIInChI=1S/C13H20O4/c1-3-12(14)17-11-7-8-5-9(11)6-10(8)13(15)16-4-2/h8-11H,3-7H2,1-2H3
InChIKeyWMLHZFVZGJMPKE-UHFFFAOYSA-N
MW240.30 g/mol
LogP1.92
Rot. Bonds4

About ethyl 5-propanoyloxybicyclo[2.2.1]heptane-2-carboxylate

ethyl 5-propanoyloxybicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 102096688) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is ethyl 5-propanoyloxybicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-propanoyloxybicyclo[2.2.1]heptane-2-carboxylate
PubChem CID102096688
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Nameethyl 5-propanoyloxybicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)C1CC2CC1CC2OC(=O)CC
InChIInChI=1S/C13H20O4/c1-3-12(14)17-11-7-8-5-9(11)6-10(8)13(15)16-4-2/h8-11H,3-7H2,1-2H3
InChIKeyWMLHZFVZGJMPKE-UHFFFAOYSA-N
XLogP1.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-propanoyloxybicyclo[2.2.1]heptane-2-carboxylic acid
CID 123284569
ethyl 5-[2-(trifluoromethyl)prop-2-enoyloxy]bicyclo[2.2.1]heptane-2-carboxylate
CID 91376261
ethyl 2-aminocyclopropane-1-carboxylate
CID 53488445
ethyl 2-propanoylcyclopropane-1-carboxylate
CID 59593706
trans-ethyl (1R,2R)-2-propanoylcyclopropane-1-carboxylate
CID 67601467
cis-ethyl (1R,2S)-2-acetylcyclobutane-1-carboxylate
CID 165354551
trans-ethyl (1R,2R)-2-acetyloxycyclopropane-1-carboxylate
CID 11423844
diethyl (1S,4R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 11107465
trans-ethyl (1R,2R)-2-carbonochloridoylcyclopropane-1-carboxylate
CID 12547530
diethyl (1R,3R,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 58077966
diethyl (2R,3R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 59722419
ethyl 2-acetylcyclopropane-1-carboxylate
CID 12537328

Frequently Asked Questions

What is the IUPAC name of ethyl 5-propanoyloxybicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of ethyl 5-propanoyloxybicyclo[2.2.1]heptane-2-carboxylate (CID 102096688) is ethyl 5-propanoyloxybicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for ethyl 5-propanoyloxybicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for ethyl 5-propanoyloxybicyclo[2.2.1]heptane-2-carboxylate is CCOC(=O)C1CC2CC1CC2OC(=O)CC.
What is the InChIKey of ethyl 5-propanoyloxybicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is WMLHZFVZGJMPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-3-12(14)17-11-7-8-5-9(11)6-10(8)13(15)16-4-2/h8-11H,3-7H2,1-2H3.
What are the key properties of ethyl 5-propanoyloxybicyclo[2.2.1]heptane-2-carboxylate?
ethyl 5-propanoyloxybicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 240.30 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-propanoyloxybicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 102096688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).