2-[3-(3-methylbut-2-enyl)-1,4-dioxonaphthalen-2-yl]oxybutanoic acid

C19H20O5 — CID 57374859

IUPAC2-[3-(3-methylbut-2-enyl)-1,4-dioxonaphthalen-2-yl]oxybutanoic acid
SMILESCCC(OC1=C(CC=C(C)C)C(=O)c2ccccc2C1=O)C(=O)O
InChIInChI=1S/C19H20O5/c1-4-15(19(22)23)24-18-14(10-9-11(2)3)16(20)12-7-5-6-8-13(12)17(18)21/h5-9,15H,4,10H2,1-3H3,(H,22,23)
InChIKeyBDKQKHRGLYXAAV-UHFFFAOYSA-N
MW328.36 g/mol
LogP3.56
Rot. Bonds6

About 2-[3-(3-methylbut-2-enyl)-1,4-dioxonaphthalen-2-yl]oxybutanoic acid

2-[3-(3-methylbut-2-enyl)-1,4-dioxonaphthalen-2-yl]oxybutanoic acid (PubChem CID 57374859) has the molecular formula C19H20O5 and a molecular weight of 328.36 g/mol. Its IUPAC name is 2-[3-(3-methylbut-2-enyl)-1,4-dioxonaphthalen-2-yl]oxybutanoic acid.

Molecular Properties

Compound Name2-[3-(3-methylbut-2-enyl)-1,4-dioxonaphthalen-2-yl]oxybutanoic acid
PubChem CID57374859
Molecular FormulaC19H20O5
Molecular Weight328.36 g/mol
Exact Mass328.13
IUPAC Name2-[3-(3-methylbut-2-enyl)-1,4-dioxonaphthalen-2-yl]oxybutanoic acid
SMILESCCC(OC1=C(CC=C(C)C)C(=O)c2ccccc2C1=O)C(=O)O
InChIInChI=1S/C19H20O5/c1-4-15(19(22)23)24-18-14(10-9-11(2)3)16(20)12-7-5-6-8-13(12)17(18)21/h5-9,15H,4,10H2,1-3H3,(H,22,23)
InChIKeyBDKQKHRGLYXAAV-UHFFFAOYSA-N
XLogP3.56
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[3-(3-methylbut-2-enyl)-1,4-dioxonaphthalen-2-yl]oxy-2-oxoethyl]butanedioic acid
CID 154824436
3-hydroxy-2-(3-methylbut-2-enyl)-4-methylidenenaphthalen-1-one
CID 138466079
bis(4-hydroxy-3-(3-methylbut-2-enyl)naphthalene-1,2-dione);zinc
CID 10721329
2,3-bis[(2E)-3,7-dimethylocta-2,6-dienyl]naphthalene-1,4-dione
CID 53361119
(E)-but-2-enedioic acid;2-phenoxybutanoic acid
CID 162331423
2,3-bis[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]naphthalene-1,4-dione
CID 53363554
(E)-2-methyl-4-(3-methyl-1,4-dioxonaphthalen-2-yl)but-2-enoic acid
CID 12940818
[7-methoxy-6-(3-methylbut-2-enyl)-5,8-dioxonaphthalen-1-yl] acetate
CID 23258621
2-ethoxy-3-[4-(3-ethoxy-1,4-dioxonaphthalen-2-yl)but-2-enyl]naphthalene-1,4-dione
CID 139785684
ethane;(2R)-2-(2-methylphenoxy)butanoic acid
CID 143919968
2-(2-bromophenoxy)butanoic acid
CID 18786119
2-methyl-3-(3,7,11,15,19,23,27,31,35,39,43,47,51-tridecamethyldopentaconta-2,6,10,14,18,22,26,30,34,38,42,46,50-tridecaenyl)naphthalene-1,4-dione
CID 25201329

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methylbut-2-enyl)-1,4-dioxonaphthalen-2-yl]oxybutanoic acid?
The IUPAC name of 2-[3-(3-methylbut-2-enyl)-1,4-dioxonaphthalen-2-yl]oxybutanoic acid (CID 57374859) is 2-[3-(3-methylbut-2-enyl)-1,4-dioxonaphthalen-2-yl]oxybutanoic acid.
What is the SMILES notation for 2-[3-(3-methylbut-2-enyl)-1,4-dioxonaphthalen-2-yl]oxybutanoic acid?
The canonical SMILES for 2-[3-(3-methylbut-2-enyl)-1,4-dioxonaphthalen-2-yl]oxybutanoic acid is CCC(OC1=C(CC=C(C)C)C(=O)c2ccccc2C1=O)C(=O)O.
What is the InChIKey of 2-[3-(3-methylbut-2-enyl)-1,4-dioxonaphthalen-2-yl]oxybutanoic acid?
The InChIKey is BDKQKHRGLYXAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O5/c1-4-15(19(22)23)24-18-14(10-9-11(2)3)16(20)12-7-5-6-8-13(12)17(18)21/h5-9,15H,4,10H2,1-3H3,(H,22,23).
What are the key properties of 2-[3-(3-methylbut-2-enyl)-1,4-dioxonaphthalen-2-yl]oxybutanoic acid?
2-[3-(3-methylbut-2-enyl)-1,4-dioxonaphthalen-2-yl]oxybutanoic acid has a molecular weight of 328.36 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methylbut-2-enyl)-1,4-dioxonaphthalen-2-yl]oxybutanoic acid is sourced from PubChem (CID 57374859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).