2-methyl-3-propylnaphthalene-1,4-dione

C14H14O2 — CID 12765187

IUPAC2-methyl-3-propylnaphthalene-1,4-dione
SMILESCCCC1=C(C)C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H14O2/c1-3-6-10-9(2)13(15)11-7-4-5-8-12(11)14(10)16/h4-5,7-8H,3,6H2,1-2H3
InChIKeyGIQISUKKXZTPJV-UHFFFAOYSA-N
MW214.26 g/mol
LogP3.18
Rot. Bonds2

About 2-methyl-3-propylnaphthalene-1,4-dione

2-methyl-3-propylnaphthalene-1,4-dione (PubChem CID 12765187) has the molecular formula C14H14O2 and a molecular weight of 214.26 g/mol. Its IUPAC name is 2-methyl-3-propylnaphthalene-1,4-dione.

Molecular Properties

Compound Name2-methyl-3-propylnaphthalene-1,4-dione
PubChem CID12765187
Molecular FormulaC14H14O2
Molecular Weight214.26 g/mol
Exact Mass214.10
IUPAC Name2-methyl-3-propylnaphthalene-1,4-dione
SMILESCCCC1=C(C)C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H14O2/c1-3-6-10-9(2)13(15)11-7-4-5-8-12(11)14(10)16/h4-5,7-8H,3,6H2,1-2H3
InChIKeyGIQISUKKXZTPJV-UHFFFAOYSA-N
XLogP3.18
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-propylnaphthalene-1,4-dione?
The IUPAC name of 2-methyl-3-propylnaphthalene-1,4-dione (CID 12765187) is 2-methyl-3-propylnaphthalene-1,4-dione.
What is the SMILES notation for 2-methyl-3-propylnaphthalene-1,4-dione?
The canonical SMILES for 2-methyl-3-propylnaphthalene-1,4-dione is CCCC1=C(C)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-methyl-3-propylnaphthalene-1,4-dione?
The InChIKey is GIQISUKKXZTPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O2/c1-3-6-10-9(2)13(15)11-7-4-5-8-12(11)14(10)16/h4-5,7-8H,3,6H2,1-2H3.
What are the key properties of 2-methyl-3-propylnaphthalene-1,4-dione?
2-methyl-3-propylnaphthalene-1,4-dione has a molecular weight of 214.26 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-propylnaphthalene-1,4-dione is sourced from PubChem (CID 12765187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).