3-hexan-3-yltricyclo[4.1.0.02,4]heptane

C13H22 — CID 163727409

IUPAC3-hexan-3-yltricyclo[4.1.0.02,4]heptane
SMILESCCCC(CC)C1C2CC3CC3C21
InChIInChI=1S/C13H22/c1-3-5-8(4-2)12-11-7-9-6-10(9)13(11)12/h8-13H,3-7H2,1-2H3
InChIKeyKWTSZVWZVBRIEF-UHFFFAOYSA-N
MW178.32 g/mol
LogP3.71
Rot. Bonds4

About 3-hexan-3-yltricyclo[4.1.0.02,4]heptane

3-hexan-3-yltricyclo[4.1.0.02,4]heptane (PubChem CID 163727409) has the molecular formula C13H22 and a molecular weight of 178.32 g/mol. Its IUPAC name is 3-hexan-3-yltricyclo[4.1.0.02,4]heptane.

Molecular Properties

Compound Name3-hexan-3-yltricyclo[4.1.0.02,4]heptane
PubChem CID163727409
Molecular FormulaC13H22
Molecular Weight178.32 g/mol
Exact Mass178.17
IUPAC Name3-hexan-3-yltricyclo[4.1.0.02,4]heptane
SMILESCCCC(CC)C1C2CC3CC3C21
InChIInChI=1S/C13H22/c1-3-5-8(4-2)12-11-7-9-6-10(9)13(11)12/h8-13H,3-7H2,1-2H3
InChIKeyKWTSZVWZVBRIEF-UHFFFAOYSA-N
XLogP3.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.32
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 3-hexan-3-yltricyclo[4.1.0.02,4]heptane?
The IUPAC name of 3-hexan-3-yltricyclo[4.1.0.02,4]heptane (CID 163727409) is 3-hexan-3-yltricyclo[4.1.0.02,4]heptane.
What is the SMILES notation for 3-hexan-3-yltricyclo[4.1.0.02,4]heptane?
The canonical SMILES for 3-hexan-3-yltricyclo[4.1.0.02,4]heptane is CCCC(CC)C1C2CC3CC3C21.
What is the InChIKey of 3-hexan-3-yltricyclo[4.1.0.02,4]heptane?
The InChIKey is KWTSZVWZVBRIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22/c1-3-5-8(4-2)12-11-7-9-6-10(9)13(11)12/h8-13H,3-7H2,1-2H3.
What are the key properties of 3-hexan-3-yltricyclo[4.1.0.02,4]heptane?
3-hexan-3-yltricyclo[4.1.0.02,4]heptane has a molecular weight of 178.32 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexan-3-yltricyclo[4.1.0.02,4]heptane is sourced from PubChem (CID 163727409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).