pyrene;3,7,7-trimethylbicyclo[4.1.0]heptane

C26H28 — CID 174403628

IUPACpyrene;3,7,7-trimethylbicyclo[4.1.0]heptane
SMILESCC1CCC2C(C1)C2(C)C.c1cc2ccc3cccc4ccc(c1)c2c34
InChIInChI=1S/C16H10.C10H18/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;1-7-4-5-8-9(6-7)10(8,2)3/h1-10H;7-9H,4-6H2,1-3H3
InChIKeyWMRYUXOHYMUEGM-UHFFFAOYSA-N
MW340.51 g/mol
LogP7.66
Rot. Bonds

About pyrene;3,7,7-trimethylbicyclo[4.1.0]heptane

pyrene;3,7,7-trimethylbicyclo[4.1.0]heptane (PubChem CID 174403628) has the molecular formula C26H28 and a molecular weight of 340.51 g/mol. Its IUPAC name is pyrene;3,7,7-trimethylbicyclo[4.1.0]heptane.

Molecular Properties

Compound Namepyrene;3,7,7-trimethylbicyclo[4.1.0]heptane
PubChem CID174403628
Molecular FormulaC26H28
Molecular Weight340.51 g/mol
Exact Mass340.22
IUPAC Namepyrene;3,7,7-trimethylbicyclo[4.1.0]heptane
SMILESCC1CCC2C(C1)C2(C)C.c1cc2ccc3cccc4ccc(c1)c2c34
InChIInChI=1S/C16H10.C10H18/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;1-7-4-5-8-9(6-7)10(8,2)3/h1-10H;7-9H,4-6H2,1-3H3
InChIKeyWMRYUXOHYMUEGM-UHFFFAOYSA-N
XLogP7.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.51
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pyrene;3,7,7-trimethylbicyclo[4.1.0]heptane?
The IUPAC name of pyrene;3,7,7-trimethylbicyclo[4.1.0]heptane (CID 174403628) is pyrene;3,7,7-trimethylbicyclo[4.1.0]heptane.
What is the SMILES notation for pyrene;3,7,7-trimethylbicyclo[4.1.0]heptane?
The canonical SMILES for pyrene;3,7,7-trimethylbicyclo[4.1.0]heptane is CC1CCC2C(C1)C2(C)C.c1cc2ccc3cccc4ccc(c1)c2c34.
What is the InChIKey of pyrene;3,7,7-trimethylbicyclo[4.1.0]heptane?
The InChIKey is WMRYUXOHYMUEGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10.C10H18/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;1-7-4-5-8-9(6-7)10(8,2)3/h1-10H;7-9H,4-6H2,1-3H3.
What are the key properties of pyrene;3,7,7-trimethylbicyclo[4.1.0]heptane?
pyrene;3,7,7-trimethylbicyclo[4.1.0]heptane has a molecular weight of 340.51 g/mol, XLogP of 7.66, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for pyrene;3,7,7-trimethylbicyclo[4.1.0]heptane is sourced from PubChem (CID 174403628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).