2-bicyclo[2.2.1]heptanyl butanoate

C11H18O2 — CID 10397441

IUPAC2-bicyclo[2.2.1]heptanyl butanoate
SMILESCCCC(=O)OC1CC2CCC1C2
InChIInChI=1S/C11H18O2/c1-2-3-11(12)13-10-7-8-4-5-9(10)6-8/h8-10H,2-7H2,1H3
InChIKeyVDRBACDLJZCVDR-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.52
Rot. Bonds3

About 2-bicyclo[2.2.1]heptanyl butanoate

2-bicyclo[2.2.1]heptanyl butanoate (PubChem CID 10397441) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 2-bicyclo[2.2.1]heptanyl butanoate.

Molecular Properties

Compound Name2-bicyclo[2.2.1]heptanyl butanoate
PubChem CID10397441
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name2-bicyclo[2.2.1]heptanyl butanoate
SMILESCCCC(=O)OC1CC2CCC1C2
InChIInChI=1S/C11H18O2/c1-2-3-11(12)13-10-7-8-4-5-9(10)6-8/h8-10H,2-7H2,1H3
InChIKeyVDRBACDLJZCVDR-UHFFFAOYSA-N
XLogP2.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Isobornyl propionate
CID 23617864
Borneol propionate
CID 89306
1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl pentanoate
CID 110801
Isobornyl 2-methylbutyrate
CID 22082179
Isobornyl isovalerate
CID 76957121
Bornyl isovalerate
CID 23623651
Isobornyl isobutyrate
CID 174490
Bornyl butyrate
CID 76966069
Norbornyl acetate
CID 101199
Bornyl valerate
CID 16220080
Isobornyl propanoate
CID 23617863
1,7,7-Trimethylbicyclo(2.2.1)heptan-2-yl butanoate
CID 97897

Frequently Asked Questions

What is the IUPAC name of 2-bicyclo[2.2.1]heptanyl butanoate?
The IUPAC name of 2-bicyclo[2.2.1]heptanyl butanoate (CID 10397441) is 2-bicyclo[2.2.1]heptanyl butanoate.
What is the SMILES notation for 2-bicyclo[2.2.1]heptanyl butanoate?
The canonical SMILES for 2-bicyclo[2.2.1]heptanyl butanoate is CCCC(=O)OC1CC2CCC1C2.
What is the InChIKey of 2-bicyclo[2.2.1]heptanyl butanoate?
The InChIKey is VDRBACDLJZCVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-2-3-11(12)13-10-7-8-4-5-9(10)6-8/h8-10H,2-7H2,1H3.
What are the key properties of 2-bicyclo[2.2.1]heptanyl butanoate?
2-bicyclo[2.2.1]heptanyl butanoate has a molecular weight of 182.26 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bicyclo[2.2.1]heptanyl butanoate is sourced from PubChem (CID 10397441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).