6-(4-prop-2-enoyloxybutyl)benzene-1,2,4-tricarboxylic acid

C16H16O8 — CID 54047527

IUPAC6-(4-prop-2-enoyloxybutyl)benzene-1,2,4-tricarboxylic acid
SMILESC=CC(=O)OCCCCc1cc(C(=O)O)cc(C(=O)O)c1C(=O)O
InChIInChI=1S/C16H16O8/c1-2-12(17)24-6-4-3-5-9-7-10(14(18)19)8-11(15(20)21)13(9)16(22)23/h2,7-8H,1,3-6H2,(H,18,19)(H,20,21)(H,22,23)
InChIKeyLQPLZBUAWLWNGM-UHFFFAOYSA-N
MW336.30 g/mol
LogP1.83
Rot. Bonds9

About 6-(4-prop-2-enoyloxybutyl)benzene-1,2,4-tricarboxylic acid

6-(4-prop-2-enoyloxybutyl)benzene-1,2,4-tricarboxylic acid (PubChem CID 54047527) has the molecular formula C16H16O8 and a molecular weight of 336.30 g/mol. Its IUPAC name is 6-(4-prop-2-enoyloxybutyl)benzene-1,2,4-tricarboxylic acid.

Molecular Properties

Compound Name6-(4-prop-2-enoyloxybutyl)benzene-1,2,4-tricarboxylic acid
PubChem CID54047527
Molecular FormulaC16H16O8
Molecular Weight336.30 g/mol
Exact Mass336.08
IUPAC Name6-(4-prop-2-enoyloxybutyl)benzene-1,2,4-tricarboxylic acid
SMILESC=CC(=O)OCCCCc1cc(C(=O)O)cc(C(=O)O)c1C(=O)O
InChIInChI=1S/C16H16O8/c1-2-12(17)24-6-4-3-5-9-7-10(14(18)19)8-11(15(20)21)13(9)16(22)23/h2,7-8H,1,3-6H2,(H,18,19)(H,20,21)(H,22,23)
InChIKeyLQPLZBUAWLWNGM-UHFFFAOYSA-N
XLogP1.83
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.30
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[8-(2,3,5-tricarboxyphenyl)octyl]benzene-1,2,4-tricarboxylic acid
CID 19899365
6-[3-(4-prop-2-enoyloxybutyl)-2H-pyran-2-yl]benzene-1,2,4-tricarboxylic acid
CID 175711533
2-heptoxycarbonyl-6-nonylterephthalic acid
CID 54226624
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
5-(2,4-diaminophenyl)pentyl prop-2-enoate
CID 141309380
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

Frequently Asked Questions

What is the IUPAC name of 6-(4-prop-2-enoyloxybutyl)benzene-1,2,4-tricarboxylic acid?
The IUPAC name of 6-(4-prop-2-enoyloxybutyl)benzene-1,2,4-tricarboxylic acid (CID 54047527) is 6-(4-prop-2-enoyloxybutyl)benzene-1,2,4-tricarboxylic acid.
What is the SMILES notation for 6-(4-prop-2-enoyloxybutyl)benzene-1,2,4-tricarboxylic acid?
The canonical SMILES for 6-(4-prop-2-enoyloxybutyl)benzene-1,2,4-tricarboxylic acid is C=CC(=O)OCCCCc1cc(C(=O)O)cc(C(=O)O)c1C(=O)O.
What is the InChIKey of 6-(4-prop-2-enoyloxybutyl)benzene-1,2,4-tricarboxylic acid?
The InChIKey is LQPLZBUAWLWNGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O8/c1-2-12(17)24-6-4-3-5-9-7-10(14(18)19)8-11(15(20)21)13(9)16(22)23/h2,7-8H,1,3-6H2,(H,18,19)(H,20,21)(H,22,23).
What are the key properties of 6-(4-prop-2-enoyloxybutyl)benzene-1,2,4-tricarboxylic acid?
6-(4-prop-2-enoyloxybutyl)benzene-1,2,4-tricarboxylic acid has a molecular weight of 336.30 g/mol, XLogP of 1.83, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-prop-2-enoyloxybutyl)benzene-1,2,4-tricarboxylic acid is sourced from PubChem (CID 54047527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).