2-heptanoyl-5,8-dimethoxynaphthalene-1,4-dione

C19H22O5 — CID 10496652

IUPAC2-heptanoyl-5,8-dimethoxynaphthalene-1,4-dione
SMILESCCCCCCC(=O)C1=CC(=O)c2c(OC)ccc(OC)c2C1=O
InChIInChI=1S/C19H22O5/c1-4-5-6-7-8-13(20)12-11-14(21)17-15(23-2)9-10-16(24-3)18(17)19(12)22/h9-11H,4-8H2,1-3H3
InChIKeyWLQLGVHMLAVQPR-UHFFFAOYSA-N
MW330.38 g/mol
LogP3.55
Rot. Bonds8

About 2-heptanoyl-5,8-dimethoxynaphthalene-1,4-dione

2-heptanoyl-5,8-dimethoxynaphthalene-1,4-dione (PubChem CID 10496652) has the molecular formula C19H22O5 and a molecular weight of 330.38 g/mol. Its IUPAC name is 2-heptanoyl-5,8-dimethoxynaphthalene-1,4-dione.

Molecular Properties

Compound Name2-heptanoyl-5,8-dimethoxynaphthalene-1,4-dione
PubChem CID10496652
Molecular FormulaC19H22O5
Molecular Weight330.38 g/mol
Exact Mass330.15
IUPAC Name2-heptanoyl-5,8-dimethoxynaphthalene-1,4-dione
SMILESCCCCCCC(=O)C1=CC(=O)c2c(OC)ccc(OC)c2C1=O
InChIInChI=1S/C19H22O5/c1-4-5-6-7-8-13(20)12-11-14(21)17-15(23-2)9-10-16(24-3)18(17)19(12)22/h9-11H,4-8H2,1-3H3
InChIKeyWLQLGVHMLAVQPR-UHFFFAOYSA-N
XLogP3.55
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

5,8-dimethoxy-2-propanoylnaphthalene-1,4-dione
CID 10636032
2-hexylsulfinyl-5,8-dimethoxynaphthalene-1,4-dione
CID 69187139
1-(2,6-dimethoxyphenyl)decan-1-one
CID 114966448
2-butylsulfanyl-5,8-dimethoxynaphthalene-1,4-dione
CID 142691059
1-(2-methoxy-5-methylphenyl)undecan-1-one
CID 114968931
6-decanoyl-5,8-dimethoxynaphthalene-1,4-dione
CID 10809297
1-(2-methoxyphenyl)undecan-1-one
CID 63411736
1-(1,4,5,8-tetramethoxynaphthalen-2-yl)decan-1-one
CID 10834959
2-(1-dodecoxy-4-methylpentyl)-5,8-dimethoxynaphthalene-1,4-dione
CID 10838655
1-(3-fluoro-4-methoxyphenyl)undecan-1-one
CID 22446418
1-(5-chloro-2-methoxyphenyl)octan-1-one
CID 112698728
1-(3-chloro-4-methoxyphenyl)heptan-1-one
CID 114752126

Frequently Asked Questions

What is the IUPAC name of 2-heptanoyl-5,8-dimethoxynaphthalene-1,4-dione?
The IUPAC name of 2-heptanoyl-5,8-dimethoxynaphthalene-1,4-dione (CID 10496652) is 2-heptanoyl-5,8-dimethoxynaphthalene-1,4-dione.
What is the SMILES notation for 2-heptanoyl-5,8-dimethoxynaphthalene-1,4-dione?
The canonical SMILES for 2-heptanoyl-5,8-dimethoxynaphthalene-1,4-dione is CCCCCCC(=O)C1=CC(=O)c2c(OC)ccc(OC)c2C1=O.
What is the InChIKey of 2-heptanoyl-5,8-dimethoxynaphthalene-1,4-dione?
The InChIKey is WLQLGVHMLAVQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O5/c1-4-5-6-7-8-13(20)12-11-14(21)17-15(23-2)9-10-16(24-3)18(17)19(12)22/h9-11H,4-8H2,1-3H3.
What are the key properties of 2-heptanoyl-5,8-dimethoxynaphthalene-1,4-dione?
2-heptanoyl-5,8-dimethoxynaphthalene-1,4-dione has a molecular weight of 330.38 g/mol, XLogP of 3.55, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptanoyl-5,8-dimethoxynaphthalene-1,4-dione is sourced from PubChem (CID 10496652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).