2-heptylnaphthalene-1,4-dione

C17H20O2 — CID 3016258

IUPAC2-heptylnaphthalene-1,4-dione
SMILESCCCCCCCC1=CC(=O)c2ccccc2C1=O
InChIInChI=1S/C17H20O2/c1-2-3-4-5-6-9-13-12-16(18)14-10-7-8-11-15(14)17(13)19/h7-8,10-12H,2-6,9H2,1H3
InChIKeyCHAPVOITRFOEPI-UHFFFAOYSA-N
MW256.34 g/mol
LogP4.35
Rot. Bonds6

About 2-heptylnaphthalene-1,4-dione

2-heptylnaphthalene-1,4-dione (PubChem CID 3016258) has the molecular formula C17H20O2 and a molecular weight of 256.34 g/mol. Its IUPAC name is 2-heptylnaphthalene-1,4-dione.

Molecular Properties

Compound Name2-heptylnaphthalene-1,4-dione
PubChem CID3016258
Molecular FormulaC17H20O2
Molecular Weight256.34 g/mol
Exact Mass256.15
IUPAC Name2-heptylnaphthalene-1,4-dione
SMILESCCCCCCCC1=CC(=O)c2ccccc2C1=O
InChIInChI=1S/C17H20O2/c1-2-3-4-5-6-9-13-12-16(18)14-10-7-8-11-15(14)17(13)19/h7-8,10-12H,2-6,9H2,1H3
InChIKeyCHAPVOITRFOEPI-UHFFFAOYSA-N
XLogP4.35
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-hexylnaphthalene-1,4-dione
CID 14200725
2-dec-3-ynylnaphthalene-1,4-dione
CID 165064818
2-(15-hydroxypentadecyl)naphthalene-1,4-dione
CID 14907543
5-(1,4-dioxonaphthalen-2-yl)pentane-1-sulfonyl chloride
CID 134558903
5-chloro-2-dodecylnaphthalene-1,4-dione
CID 21325244
2-heptyl-5-methoxynaphthalene-1,4-dione
CID 86065569
4-pentyl-1-sulfanylidenenaphthalen-2-one
CID 87737171
2-[3-[2-(2-methoxyethoxy)ethoxy]propyl]naphthalene-1,4-dione
CID 159661269
2,5-dipentylcyclohexa-2,5-diene-1,4-dione
CID 11149332
2-heptylsulfanylnaphthalene-1,4-dione
CID 57411027
2,6-diheptylcyclohexa-2,5-diene-1,4-dione
CID 169217749
2-pentadecylsulfinylnaphthalene-1,4-dione
CID 71652242

Frequently Asked Questions

What is the IUPAC name of 2-heptylnaphthalene-1,4-dione?
The IUPAC name of 2-heptylnaphthalene-1,4-dione (CID 3016258) is 2-heptylnaphthalene-1,4-dione.
What is the SMILES notation for 2-heptylnaphthalene-1,4-dione?
The canonical SMILES for 2-heptylnaphthalene-1,4-dione is CCCCCCCC1=CC(=O)c2ccccc2C1=O.
What is the InChIKey of 2-heptylnaphthalene-1,4-dione?
The InChIKey is CHAPVOITRFOEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O2/c1-2-3-4-5-6-9-13-12-16(18)14-10-7-8-11-15(14)17(13)19/h7-8,10-12H,2-6,9H2,1H3.
What are the key properties of 2-heptylnaphthalene-1,4-dione?
2-heptylnaphthalene-1,4-dione has a molecular weight of 256.34 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptylnaphthalene-1,4-dione is sourced from PubChem (CID 3016258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).