2-butyl-3,6,7-trimethylnaphthalene-1,4-dione

C17H20O2 — CID 66728219

IUPAC2-butyl-3,6,7-trimethylnaphthalene-1,4-dione
SMILESCCCCC1=C(C)C(=O)c2cc(C)c(C)cc2C1=O
InChIInChI=1S/C17H20O2/c1-5-6-7-13-12(4)16(18)14-8-10(2)11(3)9-15(14)17(13)19/h8-9H,5-7H2,1-4H3
InChIKeySMVFMAYRSAMHNF-UHFFFAOYSA-N
MW256.34 g/mol
LogP4.19
Rot. Bonds3

About 2-butyl-3,6,7-trimethylnaphthalene-1,4-dione

2-butyl-3,6,7-trimethylnaphthalene-1,4-dione (PubChem CID 66728219) has the molecular formula C17H20O2 and a molecular weight of 256.34 g/mol. Its IUPAC name is 2-butyl-3,6,7-trimethylnaphthalene-1,4-dione.

Molecular Properties

Compound Name2-butyl-3,6,7-trimethylnaphthalene-1,4-dione
PubChem CID66728219
Molecular FormulaC17H20O2
Molecular Weight256.34 g/mol
Exact Mass256.15
IUPAC Name2-butyl-3,6,7-trimethylnaphthalene-1,4-dione
SMILESCCCCC1=C(C)C(=O)c2cc(C)c(C)cc2C1=O
InChIInChI=1S/C17H20O2/c1-5-6-7-13-12(4)16(18)14-8-10(2)11(3)9-15(14)17(13)19/h8-9H,5-7H2,1-4H3
InChIKeySMVFMAYRSAMHNF-UHFFFAOYSA-N
XLogP4.19
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 54.19
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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Related Compounds

2-butyl-3,6-dimethylnaphthalene-1,4-dione
CID 10444415
3-butyl-4-ethoxy-6,7-dimethylnaphthalene-1,2-dione
CID 143684618
2-[(3-butyl-1,4-dioxonaphthalen-2-yl)methyl]-3-methylnaphthalene-1,4-dione
CID 122393317
2-methyl-3-propylnaphthalene-1,4-dione
CID 12765187
3-butyl-5-hydroxy-4-methylcyclohexa-3,5-diene-1,2-dione
CID 177409935
2,3-dibutylinden-1-one
CID 10657817
3-butyl-6-methyl-2-phenylnaphthalene-1,4-dione
CID 10638224
3-[6-butyl-7-(3-methyl-1,4-dioxonaphthalen-2-yl)-5,8-dioxonaphthalen-2-yl]propanoic acid
CID 144562615
2-hexyl-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
CID 15294744
2-butyl-3-sulfanylnaphthalene-1,4-dione
CID 175119987
2,3-dibutyl-4,5-dipropylcyclopenta-2,4-dien-1-one
CID 86058900
2,3-dibutylcyclohexa-2,5-diene-1,4-dione
CID 18356690

Frequently Asked Questions

What is the IUPAC name of 2-butyl-3,6,7-trimethylnaphthalene-1,4-dione?
The IUPAC name of 2-butyl-3,6,7-trimethylnaphthalene-1,4-dione (CID 66728219) is 2-butyl-3,6,7-trimethylnaphthalene-1,4-dione.
What is the SMILES notation for 2-butyl-3,6,7-trimethylnaphthalene-1,4-dione?
The canonical SMILES for 2-butyl-3,6,7-trimethylnaphthalene-1,4-dione is CCCCC1=C(C)C(=O)c2cc(C)c(C)cc2C1=O.
What is the InChIKey of 2-butyl-3,6,7-trimethylnaphthalene-1,4-dione?
The InChIKey is SMVFMAYRSAMHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O2/c1-5-6-7-13-12(4)16(18)14-8-10(2)11(3)9-15(14)17(13)19/h8-9H,5-7H2,1-4H3.
What are the key properties of 2-butyl-3,6,7-trimethylnaphthalene-1,4-dione?
2-butyl-3,6,7-trimethylnaphthalene-1,4-dione has a molecular weight of 256.34 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3,6,7-trimethylnaphthalene-1,4-dione is sourced from PubChem (CID 66728219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).