2-butyl-5,7-dimethoxynaphthalene-1,4-dione

C16H18O4 — CID 10683720

IUPAC2-butyl-5,7-dimethoxynaphthalene-1,4-dione
SMILESCCCCC1=CC(=O)c2c(OC)cc(OC)cc2C1=O
InChIInChI=1S/C16H18O4/c1-4-5-6-10-7-13(17)15-12(16(10)18)8-11(19-2)9-14(15)20-3/h7-9H,4-6H2,1-3H3
InChIKeyQKPJFSWORWRESY-UHFFFAOYSA-N
MW274.32 g/mol
LogP3.20
Rot. Bonds5

About 2-butyl-5,7-dimethoxynaphthalene-1,4-dione

2-butyl-5,7-dimethoxynaphthalene-1,4-dione (PubChem CID 10683720) has the molecular formula C16H18O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2-butyl-5,7-dimethoxynaphthalene-1,4-dione.

Molecular Properties

Compound Name2-butyl-5,7-dimethoxynaphthalene-1,4-dione
PubChem CID10683720
Molecular FormulaC16H18O4
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Name2-butyl-5,7-dimethoxynaphthalene-1,4-dione
SMILESCCCCC1=CC(=O)c2c(OC)cc(OC)cc2C1=O
InChIInChI=1S/C16H18O4/c1-4-5-6-10-7-13(17)15-12(16(10)18)8-11(19-2)9-14(15)20-3/h7-9H,4-6H2,1-3H3
InChIKeyQKPJFSWORWRESY-UHFFFAOYSA-N
XLogP3.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-heptyl-5-methoxynaphthalene-1,4-dione
CID 86065569
ethyl 5,7-dimethoxy-1,4-dioxonaphthalene-2-carboxylate
CID 102153258
2,3-diethyl-5,7-dimethoxynaphthalene-1,4-dione
CID 101063620
5-butyl-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione
CID 24973737
dimethyl-octyl-[(4,5,7-trimethoxy-9,10-dioxoanthracen-2-yl)methyl]azanium
CID 70689102
1,3,8-trimethoxy-6-methylanthracene-9,10-dione
CID 7330510
3-(2-bromoethyl)-1,6,8-trimethoxyanthracene-9,10-dione
CID 174622145
dimethyl-tetradecyl-[(4,5,7-trimethoxy-9,10-dioxoanthracen-2-yl)methyl]azanium bromide
CID 70693311
2,3,5-tributylcyclohexa-2,5-diene-1,4-dione
CID 141075230
7-methoxy-2-(2-oxopropyl)-5-propan-2-ylnaphthalene-1,4-dione
CID 172651809
3-(ethylaminomethyl)-1,6,8-trimethoxyanthracene-9,10-dione
CID 14563125
2-butyl-6-methoxycyclohexa-2,5-diene-1,4-dione
CID 3017085

Frequently Asked Questions

What is the IUPAC name of 2-butyl-5,7-dimethoxynaphthalene-1,4-dione?
The IUPAC name of 2-butyl-5,7-dimethoxynaphthalene-1,4-dione (CID 10683720) is 2-butyl-5,7-dimethoxynaphthalene-1,4-dione.
What is the SMILES notation for 2-butyl-5,7-dimethoxynaphthalene-1,4-dione?
The canonical SMILES for 2-butyl-5,7-dimethoxynaphthalene-1,4-dione is CCCCC1=CC(=O)c2c(OC)cc(OC)cc2C1=O.
What is the InChIKey of 2-butyl-5,7-dimethoxynaphthalene-1,4-dione?
The InChIKey is QKPJFSWORWRESY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O4/c1-4-5-6-10-7-13(17)15-12(16(10)18)8-11(19-2)9-14(15)20-3/h7-9H,4-6H2,1-3H3.
What are the key properties of 2-butyl-5,7-dimethoxynaphthalene-1,4-dione?
2-butyl-5,7-dimethoxynaphthalene-1,4-dione has a molecular weight of 274.32 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5,7-dimethoxynaphthalene-1,4-dione is sourced from PubChem (CID 10683720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).