5-hydroxy-9,10-dioxo-4-pent-4-enoxyanthracene-2-carboxylic acid

C20H16O6 — CID 170644964

IUPAC5-hydroxy-9,10-dioxo-4-pent-4-enoxyanthracene-2-carboxylic acid
SMILESC=CCCCOc1cc(C(=O)O)cc2c1C(=O)c1c(O)cccc1C2=O
InChIInChI=1S/C20H16O6/c1-2-3-4-8-26-15-10-11(20(24)25)9-13-17(15)19(23)16-12(18(13)22)6-5-7-14(16)21/h2,5-7,9-10,21H,1,3-4,8H2,(H,24,25)
InChIKeyNNRMBQJDGFJKJS-UHFFFAOYSA-N
MW352.34 g/mol
LogP3.21
Rot. Bonds6

About 5-hydroxy-9,10-dioxo-4-pent-4-enoxyanthracene-2-carboxylic acid

5-hydroxy-9,10-dioxo-4-pent-4-enoxyanthracene-2-carboxylic acid (PubChem CID 170644964) has the molecular formula C20H16O6 and a molecular weight of 352.34 g/mol. Its IUPAC name is 5-hydroxy-9,10-dioxo-4-pent-4-enoxyanthracene-2-carboxylic acid.

Molecular Properties

Compound Name5-hydroxy-9,10-dioxo-4-pent-4-enoxyanthracene-2-carboxylic acid
PubChem CID170644964
Molecular FormulaC20H16O6
Molecular Weight352.34 g/mol
Exact Mass352.09
IUPAC Name5-hydroxy-9,10-dioxo-4-pent-4-enoxyanthracene-2-carboxylic acid
SMILESC=CCCCOc1cc(C(=O)O)cc2c1C(=O)c1c(O)cccc1C2=O
InChIInChI=1S/C20H16O6/c1-2-3-4-8-26-15-10-11(20(24)25)9-13-17(15)19(23)16-12(18(13)22)6-5-7-14(16)21/h2,5-7,9-10,21H,1,3-4,8H2,(H,24,25)
InChIKeyNNRMBQJDGFJKJS-UHFFFAOYSA-N
XLogP3.21
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 53.21
H-Bond Donors ≤ 52
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4,5-bis(but-3-enoxy)-9,10-dioxoanthracene-2-carboxylic acid
CID 172856128
4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid
CID 159899695
magnesium 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid
CID 42646237
9,10-dioxo-4,5-disulfooxyanthracene-2-carboxylic acid
CID 71752060
4-ethoxycarbonyl-8-hydroxy-9,10-dioxoanthracene-2-carboxylic acid
CID 54597552
4,5-dihydroxy-9-methylidene-10-oxoanthracene-2-carboxylic acid
CID 89319267
(3S,4S,5S,6S)-6-(6-carboxy-8-hydroxy-9,10-dioxoanthracen-1-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 46782877
4,5-di(butanoyloxy)-9,10-dioxoanthracene-2-carboxylic acid
CID 11293169
3-fluoro-4-pent-4-enoxybenzoic acid
CID 79113489
5-[6-[2,2-bis[bis(phenylmethoxy)phosphoryl]ethylsulfanyl]hexoxy]-4-hydroxy-9,10-dioxoanthracene-2-carboxylic acid
CID 46847139
(2S)-2-amino-3-methylbutanoic acid;4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid
CID 89497215
4,5-dihydroxy-9,10-dioxoanthracene-2-carboxamide
CID 54404292

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-9,10-dioxo-4-pent-4-enoxyanthracene-2-carboxylic acid?
The IUPAC name of 5-hydroxy-9,10-dioxo-4-pent-4-enoxyanthracene-2-carboxylic acid (CID 170644964) is 5-hydroxy-9,10-dioxo-4-pent-4-enoxyanthracene-2-carboxylic acid.
What is the SMILES notation for 5-hydroxy-9,10-dioxo-4-pent-4-enoxyanthracene-2-carboxylic acid?
The canonical SMILES for 5-hydroxy-9,10-dioxo-4-pent-4-enoxyanthracene-2-carboxylic acid is C=CCCCOc1cc(C(=O)O)cc2c1C(=O)c1c(O)cccc1C2=O.
What is the InChIKey of 5-hydroxy-9,10-dioxo-4-pent-4-enoxyanthracene-2-carboxylic acid?
The InChIKey is NNRMBQJDGFJKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O6/c1-2-3-4-8-26-15-10-11(20(24)25)9-13-17(15)19(23)16-12(18(13)22)6-5-7-14(16)21/h2,5-7,9-10,21H,1,3-4,8H2,(H,24,25).
What are the key properties of 5-hydroxy-9,10-dioxo-4-pent-4-enoxyanthracene-2-carboxylic acid?
5-hydroxy-9,10-dioxo-4-pent-4-enoxyanthracene-2-carboxylic acid has a molecular weight of 352.34 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-9,10-dioxo-4-pent-4-enoxyanthracene-2-carboxylic acid is sourced from PubChem (CID 170644964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).