(4,7-dimethyl-4-tricyclo[3.3.1.01,3]nonanyl) propanoate

C14H22O2 — CID 163426149

IUPAC(4,7-dimethyl-4-tricyclo[3.3.1.01,3]nonanyl) propanoate
SMILESCCC(=O)OC1(C)C2CC(C)CC3(C2)CC31
InChIInChI=1S/C14H22O2/c1-4-12(15)16-13(3)10-5-9(2)6-14(7-10)8-11(13)14/h9-11H,4-8H2,1-3H3
InChIKeyAMRQFIDBZNPNBC-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.15
Rot. Bonds2

About (4,7-dimethyl-4-tricyclo[3.3.1.01,3]nonanyl) propanoate

(4,7-dimethyl-4-tricyclo[3.3.1.01,3]nonanyl) propanoate (PubChem CID 163426149) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is (4,7-dimethyl-4-tricyclo[3.3.1.01,3]nonanyl) propanoate.

Molecular Properties

Compound Name(4,7-dimethyl-4-tricyclo[3.3.1.01,3]nonanyl) propanoate
PubChem CID163426149
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name(4,7-dimethyl-4-tricyclo[3.3.1.01,3]nonanyl) propanoate
SMILESCCC(=O)OC1(C)C2CC(C)CC3(C2)CC31
InChIInChI=1S/C14H22O2/c1-4-12(15)16-13(3)10-5-9(2)6-14(7-10)8-11(13)14/h9-11H,4-8H2,1-3H3
InChIKeyAMRQFIDBZNPNBC-UHFFFAOYSA-N
XLogP3.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4,7-dimethyl-4-tricyclo[3.3.1.01,3]nonanyl) propanoate?
The IUPAC name of (4,7-dimethyl-4-tricyclo[3.3.1.01,3]nonanyl) propanoate (CID 163426149) is (4,7-dimethyl-4-tricyclo[3.3.1.01,3]nonanyl) propanoate.
What is the SMILES notation for (4,7-dimethyl-4-tricyclo[3.3.1.01,3]nonanyl) propanoate?
The canonical SMILES for (4,7-dimethyl-4-tricyclo[3.3.1.01,3]nonanyl) propanoate is CCC(=O)OC1(C)C2CC(C)CC3(C2)CC31.
What is the InChIKey of (4,7-dimethyl-4-tricyclo[3.3.1.01,3]nonanyl) propanoate?
The InChIKey is AMRQFIDBZNPNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-4-12(15)16-13(3)10-5-9(2)6-14(7-10)8-11(13)14/h9-11H,4-8H2,1-3H3.
What are the key properties of (4,7-dimethyl-4-tricyclo[3.3.1.01,3]nonanyl) propanoate?
(4,7-dimethyl-4-tricyclo[3.3.1.01,3]nonanyl) propanoate has a molecular weight of 222.33 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4,7-dimethyl-4-tricyclo[3.3.1.01,3]nonanyl) propanoate is sourced from PubChem (CID 163426149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).