2-butyl-3-(2,2-dimethylpropanoyl)naphthalene-1,4-dione

C19H22O3 — CID 151802176

IUPAC2-butyl-3-(2,2-dimethylpropanoyl)naphthalene-1,4-dione
SMILESCCCCC1=C(C(=O)C(C)(C)C)C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H22O3/c1-5-6-9-14-15(18(22)19(2,3)4)17(21)13-11-8-7-10-12(13)16(14)20/h7-8,10-11H,5-6,9H2,1-4H3
InChIKeyRYVKDWQFRWAYBQ-UHFFFAOYSA-N
MW298.38 g/mol
LogP4.17
Rot. Bonds4

About 2-butyl-3-(2,2-dimethylpropanoyl)naphthalene-1,4-dione

2-butyl-3-(2,2-dimethylpropanoyl)naphthalene-1,4-dione (PubChem CID 151802176) has the molecular formula C19H22O3 and a molecular weight of 298.38 g/mol. Its IUPAC name is 2-butyl-3-(2,2-dimethylpropanoyl)naphthalene-1,4-dione.

Molecular Properties

Compound Name2-butyl-3-(2,2-dimethylpropanoyl)naphthalene-1,4-dione
PubChem CID151802176
Molecular FormulaC19H22O3
Molecular Weight298.38 g/mol
Exact Mass298.16
IUPAC Name2-butyl-3-(2,2-dimethylpropanoyl)naphthalene-1,4-dione
SMILESCCCCC1=C(C(=O)C(C)(C)C)C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H22O3/c1-5-6-9-14-15(18(22)19(2,3)4)17(21)13-11-8-7-10-12(13)16(14)20/h7-8,10-11H,5-6,9H2,1-4H3
InChIKeyRYVKDWQFRWAYBQ-UHFFFAOYSA-N
XLogP4.17
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,3-dibutylinden-1-one
CID 10657817
2-butyl-3-sulfanylnaphthalene-1,4-dione
CID 175119987
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
10-(2,3-dipropylcycloprop-2-en-1-ylidene)anthracen-9-one
CID 628791
ethyl 1,4-dioxo-3-[(4-propylphenyl)methyl]naphthalene-2-carboxylate
CID 91896884
3-[6-butyl-7-(3-methyl-1,4-dioxonaphthalen-2-yl)-5,8-dioxonaphthalen-2-yl]propanoic acid
CID 144562615
1-butylfluoren-9-one
CID 14598470
anthracene-9,10-dione;propane
CID 162068050
4-(1-methyl-3-oxoinden-2-yl)butanenitrile
CID 122403587
3-butyl-6-methyl-2-phenylnaphthalene-1,4-dione
CID 10638224
N-[3-(3-methyl-1,4-dioxonaphthalen-2-yl)propyl]acetamide
CID 71479860

Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-(2,2-dimethylpropanoyl)naphthalene-1,4-dione?
The IUPAC name of 2-butyl-3-(2,2-dimethylpropanoyl)naphthalene-1,4-dione (CID 151802176) is 2-butyl-3-(2,2-dimethylpropanoyl)naphthalene-1,4-dione.
What is the SMILES notation for 2-butyl-3-(2,2-dimethylpropanoyl)naphthalene-1,4-dione?
The canonical SMILES for 2-butyl-3-(2,2-dimethylpropanoyl)naphthalene-1,4-dione is CCCCC1=C(C(=O)C(C)(C)C)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-butyl-3-(2,2-dimethylpropanoyl)naphthalene-1,4-dione?
The InChIKey is RYVKDWQFRWAYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O3/c1-5-6-9-14-15(18(22)19(2,3)4)17(21)13-11-8-7-10-12(13)16(14)20/h7-8,10-11H,5-6,9H2,1-4H3.
What are the key properties of 2-butyl-3-(2,2-dimethylpropanoyl)naphthalene-1,4-dione?
2-butyl-3-(2,2-dimethylpropanoyl)naphthalene-1,4-dione has a molecular weight of 298.38 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-(2,2-dimethylpropanoyl)naphthalene-1,4-dione is sourced from PubChem (CID 151802176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).