6-[3-(4-prop-2-enoyloxybutyl)-2H-pyran-2-yl]benzene-1,2,4-tricarboxylic acid

C21H20O9 — CID 175711533

IUPAC6-[3-(4-prop-2-enoyloxybutyl)-2H-pyran-2-yl]benzene-1,2,4-tricarboxylic acid
SMILESC=CC(=O)OCCCCC1=CC=COC1c1cc(C(=O)O)cc(C(=O)O)c1C(=O)O
InChIInChI=1S/C21H20O9/c1-2-16(22)29-8-4-3-6-12-7-5-9-30-18(12)14-10-13(19(23)24)11-15(20(25)26)17(14)21(27)28/h2,5,7,9-11,18H,1,3-4,6,8H2,(H,23,24)(H,25,26)(H,27,28)
InChIKeyQBZPXQFNKHZXCF-UHFFFAOYSA-N
MW416.38 g/mol
LogP3.19
Rot. Bonds10

About 6-[3-(4-prop-2-enoyloxybutyl)-2H-pyran-2-yl]benzene-1,2,4-tricarboxylic acid

6-[3-(4-prop-2-enoyloxybutyl)-2H-pyran-2-yl]benzene-1,2,4-tricarboxylic acid (PubChem CID 175711533) has the molecular formula C21H20O9 and a molecular weight of 416.38 g/mol. Its IUPAC name is 6-[3-(4-prop-2-enoyloxybutyl)-2H-pyran-2-yl]benzene-1,2,4-tricarboxylic acid.

Molecular Properties

Compound Name6-[3-(4-prop-2-enoyloxybutyl)-2H-pyran-2-yl]benzene-1,2,4-tricarboxylic acid
PubChem CID175711533
Molecular FormulaC21H20O9
Molecular Weight416.38 g/mol
Exact Mass416.11
IUPAC Name6-[3-(4-prop-2-enoyloxybutyl)-2H-pyran-2-yl]benzene-1,2,4-tricarboxylic acid
SMILESC=CC(=O)OCCCCC1=CC=COC1c1cc(C(=O)O)cc(C(=O)O)c1C(=O)O
InChIInChI=1S/C21H20O9/c1-2-16(22)29-8-4-3-6-12-7-5-9-30-18(12)14-10-13(19(23)24)11-15(20(25)26)17(14)21(27)28/h2,5,7,9-11,18H,1,3-4,6,8H2,(H,23,24)(H,25,26)(H,27,28)
InChIKeyQBZPXQFNKHZXCF-UHFFFAOYSA-N
XLogP3.19
TPSA147.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.38
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-(4-prop-2-enoyloxybutyl)benzene-1,2,4-tricarboxylic acid
CID 54047527
3,4,5-tris(6-prop-2-enoyloxyhexoxy)benzoic acid
CID 90240498
phthalic acid;2-prop-2-enoyloxyethyl prop-2-enoate
CID 162086806
4-(10-prop-2-enoyloxydecoxy)benzoic acid
CID 18942550
3-(10-prop-2-enoyloxydecoxy)benzoic acid
CID 101392903
benzoic acid;3-hydroxypropyl prop-2-enoate
CID 161094010
8-prop-2-enoyloxyoctyl prop-2-enoate
CID 12934232
4-prop-2-enoyloxybutyl prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate
CID 158256375
tris(4-prop-2-enoyloxybutyl) benzene-1,2,4-tricarboxylate
CID 23018371
6-[8-(2,3,5-tricarboxyphenyl)octyl]benzene-1,2,4-tricarboxylic acid
CID 19899365
bis(4-(2-prop-2-enoyloxyethoxycarbonyl)benzoic acid);zinc
CID 59502826
5-pyridin-4-ylpentyl prop-2-enoate
CID 122214790

Frequently Asked Questions

What is the IUPAC name of 6-[3-(4-prop-2-enoyloxybutyl)-2H-pyran-2-yl]benzene-1,2,4-tricarboxylic acid?
The IUPAC name of 6-[3-(4-prop-2-enoyloxybutyl)-2H-pyran-2-yl]benzene-1,2,4-tricarboxylic acid (CID 175711533) is 6-[3-(4-prop-2-enoyloxybutyl)-2H-pyran-2-yl]benzene-1,2,4-tricarboxylic acid.
What is the SMILES notation for 6-[3-(4-prop-2-enoyloxybutyl)-2H-pyran-2-yl]benzene-1,2,4-tricarboxylic acid?
The canonical SMILES for 6-[3-(4-prop-2-enoyloxybutyl)-2H-pyran-2-yl]benzene-1,2,4-tricarboxylic acid is C=CC(=O)OCCCCC1=CC=COC1c1cc(C(=O)O)cc(C(=O)O)c1C(=O)O.
What is the InChIKey of 6-[3-(4-prop-2-enoyloxybutyl)-2H-pyran-2-yl]benzene-1,2,4-tricarboxylic acid?
The InChIKey is QBZPXQFNKHZXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O9/c1-2-16(22)29-8-4-3-6-12-7-5-9-30-18(12)14-10-13(19(23)24)11-15(20(25)26)17(14)21(27)28/h2,5,7,9-11,18H,1,3-4,6,8H2,(H,23,24)(H,25,26)(H,27,28).
What are the key properties of 6-[3-(4-prop-2-enoyloxybutyl)-2H-pyran-2-yl]benzene-1,2,4-tricarboxylic acid?
6-[3-(4-prop-2-enoyloxybutyl)-2H-pyran-2-yl]benzene-1,2,4-tricarboxylic acid has a molecular weight of 416.38 g/mol, XLogP of 3.19, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(4-prop-2-enoyloxybutyl)-2H-pyran-2-yl]benzene-1,2,4-tricarboxylic acid is sourced from PubChem (CID 175711533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).