1-[1-(2-bicyclo[2.2.1]heptanyloxy)ethyl]-3-methylbicyclo[3.3.1]nonane

C19H32O — CID 71135602

IUPAC1-[1-(2-bicyclo[2.2.1]heptanyloxy)ethyl]-3-methylbicyclo[3.3.1]nonane
SMILESCC1CC2CCCC(C(C)OC3CC4CCC3C4)(C1)C2
InChIInChI=1S/C19H32O/c1-13-8-16-4-3-7-19(11-13,12-16)14(2)20-18-10-15-5-6-17(18)9-15/h13-18H,3-12H2,1-2H3
InChIKeyMQFXLNZBTAINRX-UHFFFAOYSA-N
MW276.46 g/mol
LogP5.19
Rot. Bonds3

About 1-[1-(2-bicyclo[2.2.1]heptanyloxy)ethyl]-3-methylbicyclo[3.3.1]nonane

1-[1-(2-bicyclo[2.2.1]heptanyloxy)ethyl]-3-methylbicyclo[3.3.1]nonane (PubChem CID 71135602) has the molecular formula C19H32O and a molecular weight of 276.46 g/mol. Its IUPAC name is 1-[1-(2-bicyclo[2.2.1]heptanyloxy)ethyl]-3-methylbicyclo[3.3.1]nonane.

Molecular Properties

Compound Name1-[1-(2-bicyclo[2.2.1]heptanyloxy)ethyl]-3-methylbicyclo[3.3.1]nonane
PubChem CID71135602
Molecular FormulaC19H32O
Molecular Weight276.46 g/mol
Exact Mass276.25
IUPAC Name1-[1-(2-bicyclo[2.2.1]heptanyloxy)ethyl]-3-methylbicyclo[3.3.1]nonane
SMILESCC1CC2CCCC(C(C)OC3CC4CCC3C4)(C1)C2
InChIInChI=1S/C19H32O/c1-13-8-16-4-3-7-19(11-13,12-16)14(2)20-18-10-15-5-6-17(18)9-15/h13-18H,3-12H2,1-2H3
InChIKeyMQFXLNZBTAINRX-UHFFFAOYSA-N
XLogP5.19
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.46
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-bicyclo[2.2.1]heptanyloxy)ethyl]-3-methylbicyclo[3.3.1]nonane?
The IUPAC name of 1-[1-(2-bicyclo[2.2.1]heptanyloxy)ethyl]-3-methylbicyclo[3.3.1]nonane (CID 71135602) is 1-[1-(2-bicyclo[2.2.1]heptanyloxy)ethyl]-3-methylbicyclo[3.3.1]nonane.
What is the SMILES notation for 1-[1-(2-bicyclo[2.2.1]heptanyloxy)ethyl]-3-methylbicyclo[3.3.1]nonane?
The canonical SMILES for 1-[1-(2-bicyclo[2.2.1]heptanyloxy)ethyl]-3-methylbicyclo[3.3.1]nonane is CC1CC2CCCC(C(C)OC3CC4CCC3C4)(C1)C2.
What is the InChIKey of 1-[1-(2-bicyclo[2.2.1]heptanyloxy)ethyl]-3-methylbicyclo[3.3.1]nonane?
The InChIKey is MQFXLNZBTAINRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O/c1-13-8-16-4-3-7-19(11-13,12-16)14(2)20-18-10-15-5-6-17(18)9-15/h13-18H,3-12H2,1-2H3.
What are the key properties of 1-[1-(2-bicyclo[2.2.1]heptanyloxy)ethyl]-3-methylbicyclo[3.3.1]nonane?
1-[1-(2-bicyclo[2.2.1]heptanyloxy)ethyl]-3-methylbicyclo[3.3.1]nonane has a molecular weight of 276.46 g/mol, XLogP of 5.19, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-bicyclo[2.2.1]heptanyloxy)ethyl]-3-methylbicyclo[3.3.1]nonane is sourced from PubChem (CID 71135602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).