(2R,3S,5R,6S)-3-butan-2-yl-8-cyclobutyltricyclo[4.2.0.02,5]octane

C16H26 — CID 58965476

IUPAC(2R,3S,5R,6S)-3-butan-2-yl-8-cyclobutyltricyclo[4.2.0.02,5]octane
SMILESCCC(C)[C@@H]1C[C@H]2[C@@H]1C1C(C3CCC3)C[C@H]12
InChIInChI=1S/C16H26/c1-3-9(2)11-7-13-14-8-12(10-5-4-6-10)16(14)15(11)13/h9-16H,3-8H2,1-2H3/t9?,11-,12?,13+,14-,15+,16?/m0/s1
InChIKeyPGBBMEZUWZOZPS-ZVBPCVHLSA-N
MW218.38 g/mol
LogP4.35
Rot. Bonds3

About (2R,3S,5R,6S)-3-butan-2-yl-8-cyclobutyltricyclo[4.2.0.02,5]octane

(2R,3S,5R,6S)-3-butan-2-yl-8-cyclobutyltricyclo[4.2.0.02,5]octane (PubChem CID 58965476) has the molecular formula C16H26 and a molecular weight of 218.38 g/mol. Its IUPAC name is (2R,3S,5R,6S)-3-butan-2-yl-8-cyclobutyltricyclo[4.2.0.02,5]octane.

Molecular Properties

Compound Name(2R,3S,5R,6S)-3-butan-2-yl-8-cyclobutyltricyclo[4.2.0.02,5]octane
PubChem CID58965476
Molecular FormulaC16H26
Molecular Weight218.38 g/mol
Exact Mass218.20
IUPAC Name(2R,3S,5R,6S)-3-butan-2-yl-8-cyclobutyltricyclo[4.2.0.02,5]octane
SMILESCCC(C)[C@@H]1C[C@H]2[C@@H]1C1C(C3CCC3)C[C@H]12
InChIInChI=1S/C16H26/c1-3-9(2)11-7-13-14-8-12(10-5-4-6-10)16(14)15(11)13/h9-16H,3-8H2,1-2H3/t9?,11-,12?,13+,14-,15+,16?/m0/s1
InChIKeyPGBBMEZUWZOZPS-ZVBPCVHLSA-N
XLogP4.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.38
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R,6S)-3-butan-2-yl-8-cyclobutyltricyclo[4.2.0.02,5]octane?
The IUPAC name of (2R,3S,5R,6S)-3-butan-2-yl-8-cyclobutyltricyclo[4.2.0.02,5]octane (CID 58965476) is (2R,3S,5R,6S)-3-butan-2-yl-8-cyclobutyltricyclo[4.2.0.02,5]octane.
What is the SMILES notation for (2R,3S,5R,6S)-3-butan-2-yl-8-cyclobutyltricyclo[4.2.0.02,5]octane?
The canonical SMILES for (2R,3S,5R,6S)-3-butan-2-yl-8-cyclobutyltricyclo[4.2.0.02,5]octane is CCC(C)[C@@H]1C[C@H]2[C@@H]1C1C(C3CCC3)C[C@H]12.
What is the InChIKey of (2R,3S,5R,6S)-3-butan-2-yl-8-cyclobutyltricyclo[4.2.0.02,5]octane?
The InChIKey is PGBBMEZUWZOZPS-ZVBPCVHLSA-N. The full InChI is InChI=1S/C16H26/c1-3-9(2)11-7-13-14-8-12(10-5-4-6-10)16(14)15(11)13/h9-16H,3-8H2,1-2H3/t9?,11-,12?,13+,14-,15+,16?/m0/s1.
What are the key properties of (2R,3S,5R,6S)-3-butan-2-yl-8-cyclobutyltricyclo[4.2.0.02,5]octane?
(2R,3S,5R,6S)-3-butan-2-yl-8-cyclobutyltricyclo[4.2.0.02,5]octane has a molecular weight of 218.38 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R,6S)-3-butan-2-yl-8-cyclobutyltricyclo[4.2.0.02,5]octane is sourced from PubChem (CID 58965476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).