4-[3-but-2-enoyloxy-1-[4-(2-methylprop-2-enoylperoxy)-4-oxobutanoyl]oxypentan-2-yl]oxycarbonylphthalic acid

C26H28O14 — CID 175277977

IUPAC4-[3-but-2-enoyloxy-1-[4-(2-methylprop-2-enoylperoxy)-4-oxobutanoyl]oxypentan-2-yl]oxycarbonylphthalic acid
SMILESC=C(C)C(=O)OOC(=O)CCC(=O)OCC(OC(=O)c1ccc(C(=O)O)c(C(=O)O)c1)C(CC)OC(=O)C=CC
InChIInChI=1S/C26H28O14/c1-5-7-21(28)37-18(6-2)19(13-36-20(27)10-11-22(29)39-40-25(34)14(3)4)38-26(35)15-8-9-16(23(30)31)17(12-15)24(32)33/h5,7-9,12,18-19H,3,6,10-11,13H2,1-2,4H3,(H,30,31)(H,32,33)
InChIKeyZZBUQLXTABTXEB-UHFFFAOYSA-N
MW564.50 g/mol
LogP2.41
Rot. Bonds14

About 4-[3-but-2-enoyloxy-1-[4-(2-methylprop-2-enoylperoxy)-4-oxobutanoyl]oxypentan-2-yl]oxycarbonylphthalic acid

4-[3-but-2-enoyloxy-1-[4-(2-methylprop-2-enoylperoxy)-4-oxobutanoyl]oxypentan-2-yl]oxycarbonylphthalic acid (PubChem CID 175277977) has the molecular formula C26H28O14 and a molecular weight of 564.50 g/mol. Its IUPAC name is 4-[3-but-2-enoyloxy-1-[4-(2-methylprop-2-enoylperoxy)-4-oxobutanoyl]oxypentan-2-yl]oxycarbonylphthalic acid.

Molecular Properties

Compound Name4-[3-but-2-enoyloxy-1-[4-(2-methylprop-2-enoylperoxy)-4-oxobutanoyl]oxypentan-2-yl]oxycarbonylphthalic acid
PubChem CID175277977
Molecular FormulaC26H28O14
Molecular Weight564.50 g/mol
Exact Mass564.15
IUPAC Name4-[3-but-2-enoyloxy-1-[4-(2-methylprop-2-enoylperoxy)-4-oxobutanoyl]oxypentan-2-yl]oxycarbonylphthalic acid
SMILESC=C(C)C(=O)OOC(=O)CCC(=O)OCC(OC(=O)c1ccc(C(=O)O)c(C(=O)O)c1)C(CC)OC(=O)C=CC
InChIInChI=1S/C26H28O14/c1-5-7-21(28)37-18(6-2)19(13-36-20(27)10-11-22(29)39-40-25(34)14(3)4)38-26(35)15-8-9-16(23(30)31)17(12-15)24(32)33/h5,7-9,12,18-19H,3,6,10-11,13H2,1-2,4H3,(H,30,31)(H,32,33)
InChIKeyZZBUQLXTABTXEB-UHFFFAOYSA-N
XLogP2.41
TPSA206.10 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.50
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

4-[6-[5,6-bis[(3,4-dicarboxybenzoyl)oxy]-2-methylhex-2-enoyl]oxy-2-(3,4-dicarboxybenzoyl)oxy-5-methyl-6-oxohex-4-enoxy]carbonylphthalic acid
CID 173388586
2-O,4-O-bis[2-hydroxy-1-(2-methylprop-2-enoyloxy)propyl] 1-O-[(E)-prop-1-enyl] benzene-1,2,4-tricarboxylate
CID 88725263
1-O,4-O-bis(2-methylprop-2-enoyl) 2-O-[(Z)-prop-1-enyl] benzene-1,2,4-tricarboxylate
CID 88698744
4-[1-[6-[2-(3,4-dicarboxybenzoyl)oxy-3-(3-methylbuta-1,3-dien-2-yloxy)propoxy]-5,5-dimethyl-3-methylideneheptan-2-yl]oxy-3-(3-methylbuta-1,3-dien-2-yloxy)propan-2-yl]oxycarbonylphthalic acid
CID 144537692
1-O,4-O-bis(3-but-2-enoyloxy-2-hydroxypropyl) 2-O-prop-2-enyl benzene-1,2,4-tricarboxylate
CID 70517593
2-hydroxypentan-3-yl 3-methyl-4-prop-2-enoylperoxycarbonylbenzoate
CID 174559223
4-(4-carboxy-3-propan-2-yloxycarbonylbenzoyl)-2-propan-2-yloxycarbonylbenzoic acid
CID 54551739
4-[2-(5-carboxypentanoyloxy)ethoxycarbonyl]phthalic acid
CID 68842970
1-phenylpropyl (E)-but-2-enoate
CID 22706710
ethane;4-methoxycarbonylphthalic acid
CID 143938031
4-decoxycarbonylphthalic acid
CID 22757980
ethyl 2-methylprop-2-enoate;phthalic acid
CID 66831473

Frequently Asked Questions

What is the IUPAC name of 4-[3-but-2-enoyloxy-1-[4-(2-methylprop-2-enoylperoxy)-4-oxobutanoyl]oxypentan-2-yl]oxycarbonylphthalic acid?
The IUPAC name of 4-[3-but-2-enoyloxy-1-[4-(2-methylprop-2-enoylperoxy)-4-oxobutanoyl]oxypentan-2-yl]oxycarbonylphthalic acid (CID 175277977) is 4-[3-but-2-enoyloxy-1-[4-(2-methylprop-2-enoylperoxy)-4-oxobutanoyl]oxypentan-2-yl]oxycarbonylphthalic acid.
What is the SMILES notation for 4-[3-but-2-enoyloxy-1-[4-(2-methylprop-2-enoylperoxy)-4-oxobutanoyl]oxypentan-2-yl]oxycarbonylphthalic acid?
The canonical SMILES for 4-[3-but-2-enoyloxy-1-[4-(2-methylprop-2-enoylperoxy)-4-oxobutanoyl]oxypentan-2-yl]oxycarbonylphthalic acid is C=C(C)C(=O)OOC(=O)CCC(=O)OCC(OC(=O)c1ccc(C(=O)O)c(C(=O)O)c1)C(CC)OC(=O)C=CC.
What is the InChIKey of 4-[3-but-2-enoyloxy-1-[4-(2-methylprop-2-enoylperoxy)-4-oxobutanoyl]oxypentan-2-yl]oxycarbonylphthalic acid?
The InChIKey is ZZBUQLXTABTXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O14/c1-5-7-21(28)37-18(6-2)19(13-36-20(27)10-11-22(29)39-40-25(34)14(3)4)38-26(35)15-8-9-16(23(30)31)17(12-15)24(32)33/h5,7-9,12,18-19H,3,6,10-11,13H2,1-2,4H3,(H,30,31)(H,32,33).
What are the key properties of 4-[3-but-2-enoyloxy-1-[4-(2-methylprop-2-enoylperoxy)-4-oxobutanoyl]oxypentan-2-yl]oxycarbonylphthalic acid?
4-[3-but-2-enoyloxy-1-[4-(2-methylprop-2-enoylperoxy)-4-oxobutanoyl]oxypentan-2-yl]oxycarbonylphthalic acid has a molecular weight of 564.50 g/mol, XLogP of 2.41, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-but-2-enoyloxy-1-[4-(2-methylprop-2-enoylperoxy)-4-oxobutanoyl]oxypentan-2-yl]oxycarbonylphthalic acid is sourced from PubChem (CID 175277977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).