2-(2-hydroxy-5-methyl-4-oxohex-5-en-3-yl)oxycarbonylterephthalic acid

C16H16O8 — CID 54338839

IUPAC2-(2-hydroxy-5-methyl-4-oxohex-5-en-3-yl)oxycarbonylterephthalic acid
SMILESC=C(C)C(=O)C(OC(=O)c1cc(C(=O)O)ccc1C(=O)O)C(C)O
InChIInChI=1S/C16H16O8/c1-7(2)12(18)13(8(3)17)24-16(23)11-6-9(14(19)20)4-5-10(11)15(21)22/h4-6,8,13,17H,1H2,2-3H3,(H,19,20)(H,21,22)
InChIKeyTXMDYVABLNJKBW-UHFFFAOYSA-N
MW336.30 g/mol
LogP1.13
Rot. Bonds7

About 2-(2-hydroxy-5-methyl-4-oxohex-5-en-3-yl)oxycarbonylterephthalic acid

2-(2-hydroxy-5-methyl-4-oxohex-5-en-3-yl)oxycarbonylterephthalic acid (PubChem CID 54338839) has the molecular formula C16H16O8 and a molecular weight of 336.30 g/mol. Its IUPAC name is 2-(2-hydroxy-5-methyl-4-oxohex-5-en-3-yl)oxycarbonylterephthalic acid.

Molecular Properties

Compound Name2-(2-hydroxy-5-methyl-4-oxohex-5-en-3-yl)oxycarbonylterephthalic acid
PubChem CID54338839
Molecular FormulaC16H16O8
Molecular Weight336.30 g/mol
Exact Mass336.08
IUPAC Name2-(2-hydroxy-5-methyl-4-oxohex-5-en-3-yl)oxycarbonylterephthalic acid
SMILESC=C(C)C(=O)C(OC(=O)c1cc(C(=O)O)ccc1C(=O)O)C(C)O
InChIInChI=1S/C16H16O8/c1-7(2)12(18)13(8(3)17)24-16(23)11-6-9(14(19)20)4-5-10(11)15(21)22/h4-6,8,13,17H,1H2,2-3H3,(H,19,20)(H,21,22)
InChIKeyTXMDYVABLNJKBW-UHFFFAOYSA-N
XLogP1.13
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.30
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2,5-dicarboxybenzoyl)oxypropoxycarbonyl]terephthalic acid
CID 123861760
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CID 54551739
2-hexadecan-8-yloxycarbonylterephthalic acid
CID 67228462
benzene-1,2,4-tricarboxylic acid;dihydrate
CID 70292833
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CID 88725263
3-amino-4-propan-2-yloxycarbonylbenzoic acid
CID 154294271
3,4-bis(octan-3-yloxycarbonyl)benzoic acid
CID 137359169
4-(3-carboxy-4-propan-2-yloxycarbonylphenyl)-2-propan-2-yloxycarbonylbenzoic acid
CID 57303644
4-(3-methylbutoxycarbonyl)benzene-1,3-dicarboxylic acid
CID 174925736
benzene-1,2,4-tricarboxylic acid;5-oxohexanoic acid
CID 70253866
benzene-1,2,4-tricarboxylic acid;bis(ethane-1,2-diol)
CID 19102454
4-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-propan-2-yloxycarbonylbenzoic acid
CID 154993265

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-5-methyl-4-oxohex-5-en-3-yl)oxycarbonylterephthalic acid?
The IUPAC name of 2-(2-hydroxy-5-methyl-4-oxohex-5-en-3-yl)oxycarbonylterephthalic acid (CID 54338839) is 2-(2-hydroxy-5-methyl-4-oxohex-5-en-3-yl)oxycarbonylterephthalic acid.
What is the SMILES notation for 2-(2-hydroxy-5-methyl-4-oxohex-5-en-3-yl)oxycarbonylterephthalic acid?
The canonical SMILES for 2-(2-hydroxy-5-methyl-4-oxohex-5-en-3-yl)oxycarbonylterephthalic acid is C=C(C)C(=O)C(OC(=O)c1cc(C(=O)O)ccc1C(=O)O)C(C)O.
What is the InChIKey of 2-(2-hydroxy-5-methyl-4-oxohex-5-en-3-yl)oxycarbonylterephthalic acid?
The InChIKey is TXMDYVABLNJKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O8/c1-7(2)12(18)13(8(3)17)24-16(23)11-6-9(14(19)20)4-5-10(11)15(21)22/h4-6,8,13,17H,1H2,2-3H3,(H,19,20)(H,21,22).
What are the key properties of 2-(2-hydroxy-5-methyl-4-oxohex-5-en-3-yl)oxycarbonylterephthalic acid?
2-(2-hydroxy-5-methyl-4-oxohex-5-en-3-yl)oxycarbonylterephthalic acid has a molecular weight of 336.30 g/mol, XLogP of 1.13, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-5-methyl-4-oxohex-5-en-3-yl)oxycarbonylterephthalic acid is sourced from PubChem (CID 54338839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).