1,2,3,4-tetramethylpentalene

C12H14 — CID 175349408

IUPAC1,2,3,4-tetramethylpentalene
SMILESCC1=CC=C2C(C)=C(C)C(C)=C12
InChIInChI=1S/C12H14/c1-7-5-6-11-9(3)8(2)10(4)12(7)11/h5-6H,1-4H3
InChIKeyVHGXUFOKTZCANY-UHFFFAOYSA-N
MW158.24 g/mol
LogP3.54
Rot. Bonds

About 1,2,3,4-tetramethylpentalene

1,2,3,4-tetramethylpentalene (PubChem CID 175349408) has the molecular formula C12H14 and a molecular weight of 158.24 g/mol. Its IUPAC name is 1,2,3,4-tetramethylpentalene.

Molecular Properties

Compound Name1,2,3,4-tetramethylpentalene
PubChem CID175349408
Molecular FormulaC12H14
Molecular Weight158.24 g/mol
Exact Mass158.11
IUPAC Name1,2,3,4-tetramethylpentalene
SMILESCC1=CC=C2C(C)=C(C)C(C)=C12
InChIInChI=1S/C12H14/c1-7-5-6-11-9(3)8(2)10(4)12(7)11/h5-6H,1-4H3
InChIKeyVHGXUFOKTZCANY-UHFFFAOYSA-N
XLogP3.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4-tetramethylpentalene?
The IUPAC name of 1,2,3,4-tetramethylpentalene (CID 175349408) is 1,2,3,4-tetramethylpentalene.
What is the SMILES notation for 1,2,3,4-tetramethylpentalene?
The canonical SMILES for 1,2,3,4-tetramethylpentalene is CC1=CC=C2C(C)=C(C)C(C)=C12.
What is the InChIKey of 1,2,3,4-tetramethylpentalene?
The InChIKey is VHGXUFOKTZCANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14/c1-7-5-6-11-9(3)8(2)10(4)12(7)11/h5-6H,1-4H3.
What are the key properties of 1,2,3,4-tetramethylpentalene?
1,2,3,4-tetramethylpentalene has a molecular weight of 158.24 g/mol, XLogP of 3.54, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4-tetramethylpentalene is sourced from PubChem (CID 175349408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).