2-butyl-4-hydroperoxy-3-propan-2-yloxy-4-prop-2-enylnaphthalen-1-one

C20H26O4 — CID 10568430

IUPAC2-butyl-4-hydroperoxy-3-propan-2-yloxy-4-prop-2-enylnaphthalen-1-one
SMILESC=CCC1(OO)C(OC(C)C)=C(CCCC)C(=O)c2ccccc21
InChIInChI=1S/C20H26O4/c1-5-7-10-16-18(21)15-11-8-9-12-17(15)20(24-22,13-6-2)19(16)23-14(3)4/h6,8-9,11-12,14,22H,2,5,7,10,13H2,1,3-4H3
InChIKeyDPSKZXPLJHGBSL-UHFFFAOYSA-N
MW330.42 g/mol
LogP5.01
Rot. Bonds8

About 2-butyl-4-hydroperoxy-3-propan-2-yloxy-4-prop-2-enylnaphthalen-1-one

2-butyl-4-hydroperoxy-3-propan-2-yloxy-4-prop-2-enylnaphthalen-1-one (PubChem CID 10568430) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is 2-butyl-4-hydroperoxy-3-propan-2-yloxy-4-prop-2-enylnaphthalen-1-one.

Molecular Properties

Compound Name2-butyl-4-hydroperoxy-3-propan-2-yloxy-4-prop-2-enylnaphthalen-1-one
PubChem CID10568430
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name2-butyl-4-hydroperoxy-3-propan-2-yloxy-4-prop-2-enylnaphthalen-1-one
SMILESC=CCC1(OO)C(OC(C)C)=C(CCCC)C(=O)c2ccccc21
InChIInChI=1S/C20H26O4/c1-5-7-10-16-18(21)15-11-8-9-12-17(15)20(24-22,13-6-2)19(16)23-14(3)4/h6,8-9,11-12,14,22H,2,5,7,10,13H2,1,3-4H3
InChIKeyDPSKZXPLJHGBSL-UHFFFAOYSA-N
XLogP5.01
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.42
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 2-butyl-4-hydroperoxy-3-propan-2-yloxy-4-prop-2-enylnaphthalen-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3-dibutylinden-1-one
CID 10657817
2-propan-2-yloxy-3-propylnaphthalene-1,4-dione
CID 19872802
9-prop-2-enyl-9-tridecan-2-ylfluorene
CID 91582578
2-butyl-3-sulfanylnaphthalene-1,4-dione
CID 175119987
trimethyl-(9-prop-2-enylfluoren-9-yl)oxysilane
CID 71366117
ethane;pentane;spiro[anthracene-10,9'-fluorene]-9-one
CID 145141173
2-[(3-butyl-1,4-dioxonaphthalen-2-yl)methyl]-3-methylnaphthalene-1,4-dione
CID 122393317
2-butyl-3-(2,2-dimethylpropanoyl)naphthalene-1,4-dione
CID 151802176
2-butan-2-yl-4-phenyl-3-propan-2-yloxy-4-prop-2-enylcyclobut-2-en-1-one
CID 10566011
(2S)-2-amino-3-(9-butylfluoren-9-yl)oxybutanoic acid
CID 70055433
10-butoxy-10-hydroperoxy-2-pentylanthracen-9-one
CID 156632281
4,10-dihydroxy-3-methoxy-10-prop-2-enylanthracen-9-one
CID 12065684

Frequently Asked Questions

What is the IUPAC name of 2-butyl-4-hydroperoxy-3-propan-2-yloxy-4-prop-2-enylnaphthalen-1-one?
The IUPAC name of 2-butyl-4-hydroperoxy-3-propan-2-yloxy-4-prop-2-enylnaphthalen-1-one (CID 10568430) is 2-butyl-4-hydroperoxy-3-propan-2-yloxy-4-prop-2-enylnaphthalen-1-one.
What is the SMILES notation for 2-butyl-4-hydroperoxy-3-propan-2-yloxy-4-prop-2-enylnaphthalen-1-one?
The canonical SMILES for 2-butyl-4-hydroperoxy-3-propan-2-yloxy-4-prop-2-enylnaphthalen-1-one is C=CCC1(OO)C(OC(C)C)=C(CCCC)C(=O)c2ccccc21.
What is the InChIKey of 2-butyl-4-hydroperoxy-3-propan-2-yloxy-4-prop-2-enylnaphthalen-1-one?
The InChIKey is DPSKZXPLJHGBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O4/c1-5-7-10-16-18(21)15-11-8-9-12-17(15)20(24-22,13-6-2)19(16)23-14(3)4/h6,8-9,11-12,14,22H,2,5,7,10,13H2,1,3-4H3.
What are the key properties of 2-butyl-4-hydroperoxy-3-propan-2-yloxy-4-prop-2-enylnaphthalen-1-one?
2-butyl-4-hydroperoxy-3-propan-2-yloxy-4-prop-2-enylnaphthalen-1-one has a molecular weight of 330.42 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-hydroperoxy-3-propan-2-yloxy-4-prop-2-enylnaphthalen-1-one is sourced from PubChem (CID 10568430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).