2-[2-[3-(3-methylbut-2-enyl)-1,4-dioxonaphthalen-2-yl]oxy-2-oxoethyl]butanedioic acid

C21H20O8 — CID 154824436

IUPAC2-[2-[3-(3-methylbut-2-enyl)-1,4-dioxonaphthalen-2-yl]oxy-2-oxoethyl]butanedioic acid
SMILESCC(C)=CCC1=C(OC(=O)CC(CC(=O)O)C(=O)O)C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H20O8/c1-11(2)7-8-15-18(25)13-5-3-4-6-14(13)19(26)20(15)29-17(24)10-12(21(27)28)9-16(22)23/h3-7,12H,8-10H2,1-2H3,(H,22,23)(H,27,28)
InChIKeyFNOZDUDKGBSCES-UHFFFAOYSA-N
MW400.38 g/mol
LogP2.78
Rot. Bonds8

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

2-[2-[3-(3-methylbut-2-enyl)-1,4-dioxonaphthalen-2-yl]oxy-2-oxoethyl]butanedioic acid (PubChem CID 154824436) has the molecular formula C21H20O8 and a molecular weight of 400.38 g/mol. Its IUPAC name is 2-[2-[3-(3-methylbut-2-enyl)-1,4-dioxonaphthalen-2-yl]oxy-2-oxoethyl]butanedioic acid.

Molecular Properties

Compound Name2-[2-[3-(3-methylbut-2-enyl)-1,4-dioxonaphthalen-2-yl]oxy-2-oxoethyl]butanedioic acid
PubChem CID154824436
Molecular FormulaC21H20O8
Molecular Weight400.38 g/mol
Exact Mass400.12
IUPAC Name2-[2-[3-(3-methylbut-2-enyl)-1,4-dioxonaphthalen-2-yl]oxy-2-oxoethyl]butanedioic acid
SMILESCC(C)=CCC1=C(OC(=O)CC(CC(=O)O)C(=O)O)C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H20O8/c1-11(2)7-8-15-18(25)13-5-3-4-6-14(13)19(26)20(15)29-17(24)10-12(21(27)28)9-16(22)23/h3-7,12H,8-10H2,1-2H3,(H,22,23)(H,27,28)
InChIKeyFNOZDUDKGBSCES-UHFFFAOYSA-N
XLogP2.78
TPSA135.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.38
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[3-(3-methylbut-2-enyl)-1,4-dioxonaphthalen-2-yl]oxybutanoic acid
CID 57374859
3-hydroxy-2-(3-methylbut-2-enyl)-4-methylidenenaphthalen-1-one
CID 138466079
(E)-2-methyl-4-(3-methyl-1,4-dioxonaphthalen-2-yl)but-2-enoic acid
CID 12940818
bis(4-hydroxy-3-(3-methylbut-2-enyl)naphthalene-1,2-dione);zinc
CID 10721329
2-(2-oxo-2-phenylmethoxyethyl)butanedioic acid
CID 22986863
2,3-bis[(2E)-3,7-dimethylocta-2,6-dienyl]naphthalene-1,4-dione
CID 53361119
[7-methoxy-6-(3-methylbut-2-enyl)-5,8-dioxonaphthalen-1-yl] acetate
CID 23258621
2,3-bis[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]naphthalene-1,4-dione
CID 53363554
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
2-methyl-3-[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E,42E,46E,50E,54E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59-pentadecamethylhexaconta-2,6,10,14,18,22,26,30,34,38,42,46,50,54,58-pentadecaenyl]naphthalene-1,4-dione
CID 101282289
phenyl 3,7-dimethyloct-6-enoate
CID 142994428
2-ethoxy-3-[4-(3-ethoxy-1,4-dioxonaphthalen-2-yl)but-2-enyl]naphthalene-1,4-dione
CID 139785684

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(3-methylbut-2-enyl)-1,4-dioxonaphthalen-2-yl]oxy-2-oxoethyl]butanedioic acid?
The IUPAC name of 2-[2-[3-(3-methylbut-2-enyl)-1,4-dioxonaphthalen-2-yl]oxy-2-oxoethyl]butanedioic acid (CID 154824436) is 2-[2-[3-(3-methylbut-2-enyl)-1,4-dioxonaphthalen-2-yl]oxy-2-oxoethyl]butanedioic acid.
What is the SMILES notation for 2-[2-[3-(3-methylbut-2-enyl)-1,4-dioxonaphthalen-2-yl]oxy-2-oxoethyl]butanedioic acid?
The canonical SMILES for 2-[2-[3-(3-methylbut-2-enyl)-1,4-dioxonaphthalen-2-yl]oxy-2-oxoethyl]butanedioic acid is CC(C)=CCC1=C(OC(=O)CC(CC(=O)O)C(=O)O)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[2-[3-(3-methylbut-2-enyl)-1,4-dioxonaphthalen-2-yl]oxy-2-oxoethyl]butanedioic acid?
The InChIKey is FNOZDUDKGBSCES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O8/c1-11(2)7-8-15-18(25)13-5-3-4-6-14(13)19(26)20(15)29-17(24)10-12(21(27)28)9-16(22)23/h3-7,12H,8-10H2,1-2H3,(H,22,23)(H,27,28).
What are the key properties of 2-[2-[3-(3-methylbut-2-enyl)-1,4-dioxonaphthalen-2-yl]oxy-2-oxoethyl]butanedioic acid?
2-[2-[3-(3-methylbut-2-enyl)-1,4-dioxonaphthalen-2-yl]oxy-2-oxoethyl]butanedioic acid has a molecular weight of 400.38 g/mol, XLogP of 2.78, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(3-methylbut-2-enyl)-1,4-dioxonaphthalen-2-yl]oxy-2-oxoethyl]butanedioic acid is sourced from PubChem (CID 154824436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).