1,4,5-trimethylnaphthalene

C13H14 — CID 16478

IUPAC1,4,5-trimethylnaphthalene
SMILESCc1ccc(C)c2c(C)cccc12
InChIInChI=1S/C13H14/c1-9-7-8-11(3)13-10(2)5-4-6-12(9)13/h4-8H,1-3H3
InChIKeyFSAWRQYDMHSDRN-UHFFFAOYSA-N
MW170.25 g/mol
LogP3.77
Rot. Bonds

About 1,4,5-trimethylnaphthalene

1,4,5-trimethylnaphthalene (PubChem CID 16478) has the molecular formula C13H14 and a molecular weight of 170.25 g/mol. Its IUPAC name is 1,4,5-trimethylnaphthalene.

Molecular Properties

Compound Name1,4,5-trimethylnaphthalene
PubChem CID16478
Molecular FormulaC13H14
Molecular Weight170.25 g/mol
Exact Mass170.11
IUPAC Name1,4,5-trimethylnaphthalene
SMILESCc1ccc(C)c2c(C)cccc12
InChIInChI=1S/C13H14/c1-9-7-8-11(3)13-10(2)5-4-6-12(9)13/h4-8H,1-3H3
InChIKeyFSAWRQYDMHSDRN-UHFFFAOYSA-N
XLogP3.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1,4,5-trimethylnaphthalene?
The IUPAC name of 1,4,5-trimethylnaphthalene (CID 16478) is 1,4,5-trimethylnaphthalene.
What is the SMILES notation for 1,4,5-trimethylnaphthalene?
The canonical SMILES for 1,4,5-trimethylnaphthalene is Cc1ccc(C)c2c(C)cccc12.
What is the InChIKey of 1,4,5-trimethylnaphthalene?
The InChIKey is FSAWRQYDMHSDRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14/c1-9-7-8-11(3)13-10(2)5-4-6-12(9)13/h4-8H,1-3H3.
What are the key properties of 1,4,5-trimethylnaphthalene?
1,4,5-trimethylnaphthalene has a molecular weight of 170.25 g/mol, XLogP of 3.77, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,5-trimethylnaphthalene is sourced from PubChem (CID 16478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).