2-tricyclo[3.3.1.03,7]nonanyl propanoate

C12H18O2 — CID 163562910

IUPAC2-tricyclo[3.3.1.03,7]nonanyl propanoate
SMILESCCC(=O)OC1C2CC3CC(C2)C1C3
InChIInChI=1S/C12H18O2/c1-2-11(13)14-12-9-4-7-3-8(6-9)10(12)5-7/h7-10,12H,2-6H2,1H3
InChIKeyFSTWOOOCKHMLNN-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.37
Rot. Bonds2

About 2-tricyclo[3.3.1.03,7]nonanyl propanoate

2-tricyclo[3.3.1.03,7]nonanyl propanoate (PubChem CID 163562910) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 2-tricyclo[3.3.1.03,7]nonanyl propanoate.

Molecular Properties

Compound Name2-tricyclo[3.3.1.03,7]nonanyl propanoate
PubChem CID163562910
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name2-tricyclo[3.3.1.03,7]nonanyl propanoate
SMILESCCC(=O)OC1C2CC3CC(C2)C1C3
InChIInChI=1S/C12H18O2/c1-2-11(13)14-12-9-4-7-3-8(6-9)10(12)5-7/h7-10,12H,2-6H2,1H3
InChIKeyFSTWOOOCKHMLNN-UHFFFAOYSA-N
XLogP2.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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bis(2-adamantyl) butanedioate
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CID 138741347
1-[(1S,2S,3R,5R,7S)-2-tricyclo[3.3.1.03,7]nonanyl]ethanone
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5-propanoyloxybicyclo[2.2.1]heptane-2-carboxylic acid
CID 123284569
3-tricyclo[2.2.1.02,6]heptanyl butanoate
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3-tetracyclo[5.3.1.12,6.04,9]dodecanyl acetate
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(10-ethoxy-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-9-yl) propanoate
CID 70959578

Frequently Asked Questions

What is the IUPAC name of 2-tricyclo[3.3.1.03,7]nonanyl propanoate?
The IUPAC name of 2-tricyclo[3.3.1.03,7]nonanyl propanoate (CID 163562910) is 2-tricyclo[3.3.1.03,7]nonanyl propanoate.
What is the SMILES notation for 2-tricyclo[3.3.1.03,7]nonanyl propanoate?
The canonical SMILES for 2-tricyclo[3.3.1.03,7]nonanyl propanoate is CCC(=O)OC1C2CC3CC(C2)C1C3.
What is the InChIKey of 2-tricyclo[3.3.1.03,7]nonanyl propanoate?
The InChIKey is FSTWOOOCKHMLNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-2-11(13)14-12-9-4-7-3-8(6-9)10(12)5-7/h7-10,12H,2-6H2,1H3.
What are the key properties of 2-tricyclo[3.3.1.03,7]nonanyl propanoate?
2-tricyclo[3.3.1.03,7]nonanyl propanoate has a molecular weight of 194.27 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tricyclo[3.3.1.03,7]nonanyl propanoate is sourced from PubChem (CID 163562910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).