1-O-[6-[(Z)-4-(4-hydroxybutoxy)-4-oxobut-2-enoyl]oxy-6-oxohexanoyl] 4-O-(2-hydroxypropanoyl) benzene-1,4-dicarboxylate

C25H28O13 — CID 174877234

IUPAC1-O-[6-[(Z)-4-(4-hydroxybutoxy)-4-oxobut-2-enoyl]oxy-6-oxohexanoyl] 4-O-(2-hydroxypropanoyl) benzene-1,4-dicarboxylate
SMILESCC(O)C(=O)OC(=O)c1ccc(C(=O)OC(=O)CCCCC(=O)OC(=O)/C=C\C(=O)OCCCCO)cc1
InChIInChI=1S/C25H28O13/c1-16(27)23(32)38-25(34)18-10-8-17(9-11-18)24(33)37-21(30)7-3-2-6-20(29)36-22(31)13-12-19(28)35-15-5-4-14-26/h8-13,16,26-27H,2-7,14-15H2,1H3/b13-12-
InChIKeyYEGLAHPTDGLGAA-SEYXRHQNSA-N
MW536.49 g/mol
LogP0.94
Rot. Bonds14

About 1-O-[6-[(Z)-4-(4-hydroxybutoxy)-4-oxobut-2-enoyl]oxy-6-oxohexanoyl] 4-O-(2-hydroxypropanoyl) benzene-1,4-dicarboxylate

1-O-[6-[(Z)-4-(4-hydroxybutoxy)-4-oxobut-2-enoyl]oxy-6-oxohexanoyl] 4-O-(2-hydroxypropanoyl) benzene-1,4-dicarboxylate (PubChem CID 174877234) has the molecular formula C25H28O13 and a molecular weight of 536.49 g/mol. Its IUPAC name is 1-O-[6-[(Z)-4-(4-hydroxybutoxy)-4-oxobut-2-enoyl]oxy-6-oxohexanoyl] 4-O-(2-hydroxypropanoyl) benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-[6-[(Z)-4-(4-hydroxybutoxy)-4-oxobut-2-enoyl]oxy-6-oxohexanoyl] 4-O-(2-hydroxypropanoyl) benzene-1,4-dicarboxylate
PubChem CID174877234
Molecular FormulaC25H28O13
Molecular Weight536.49 g/mol
Exact Mass536.15
IUPAC Name1-O-[6-[(Z)-4-(4-hydroxybutoxy)-4-oxobut-2-enoyl]oxy-6-oxohexanoyl] 4-O-(2-hydroxypropanoyl) benzene-1,4-dicarboxylate
SMILESCC(O)C(=O)OC(=O)c1ccc(C(=O)OC(=O)CCCCC(=O)OC(=O)/C=C\C(=O)OCCCCO)cc1
InChIInChI=1S/C25H28O13/c1-16(27)23(32)38-25(34)18-10-8-17(9-11-18)24(33)37-21(30)7-3-2-6-20(29)36-22(31)13-12-19(28)35-15-5-4-14-26/h8-13,16,26-27H,2-7,14-15H2,1H3/b13-12-
InChIKeyYEGLAHPTDGLGAA-SEYXRHQNSA-N
XLogP0.94
TPSA196.87 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.49
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-O-[6-[(Z)-4-(4-hydroxybutoxy)-4-oxobut-2-enoyl]oxy-6-oxohexanoyl] 4-O-(2-hydroxypropanoyl) benzene-1,4-dicarboxylate with MolForge

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Related Compounds

1-O-(4-hydroxybutyl) 4-O-[4-[6-[4-(2-methylpropanoyloxy)butoxy]-6-oxohexanoyl]oxybutyl] benzene-1,4-dicarboxylate
CID 171581163
bis(4-hydroxybutyl) benzene-1,4-dicarboxylate
CID 11001391
6-[4-[4-[4-[4-(4-hydroxybutoxycarbonyl)benzoyl]oxybutoxycarbonyl]benzoyl]oxybutoxy]-6-oxohexanoic acid
CID 170523791
1-O-ethyl 4-O-(4-hydroxybutyl) but-2-enedioate
CID 54364251
4-hydroxybutyl 4-(3-methylbut-1-en-2-yl)benzoate
CID 178022238
4-(4-hydroxybutoxy)-4-oxobut-2-enoic acid
CID 54424578
4-O-acetyl 1-O-(3-hydroxypropyl) (Z)-but-2-enedioate
CID 174432710
8-[4-(7-carboxyheptanoyloxycarbonyl)benzoyl]oxy-8-oxooctanoic acid
CID 175520890
6-hydroxyhexanoic acid;6-hydroxyhexyl 2-hydroxypropanoate
CID 18471853
bis(4-hydroxybutyl) benzene-1,4-dicarboxylate;butane-1,4-diol;dimethyl benzene-1,4-dicarboxylate;methanol
CID 161159197
(Z)-4-(10-hydroxydecoxy)-4-oxobut-2-enoic acid
CID 175609244
1-O-ethyl 4-O-[5-(2-hydroxyphenoxy)-5-oxopentyl] (Z)-but-2-enedioate
CID 69126349

Frequently Asked Questions

What is the IUPAC name of 1-O-[6-[(Z)-4-(4-hydroxybutoxy)-4-oxobut-2-enoyl]oxy-6-oxohexanoyl] 4-O-(2-hydroxypropanoyl) benzene-1,4-dicarboxylate?
The IUPAC name of 1-O-[6-[(Z)-4-(4-hydroxybutoxy)-4-oxobut-2-enoyl]oxy-6-oxohexanoyl] 4-O-(2-hydroxypropanoyl) benzene-1,4-dicarboxylate (CID 174877234) is 1-O-[6-[(Z)-4-(4-hydroxybutoxy)-4-oxobut-2-enoyl]oxy-6-oxohexanoyl] 4-O-(2-hydroxypropanoyl) benzene-1,4-dicarboxylate.
What is the SMILES notation for 1-O-[6-[(Z)-4-(4-hydroxybutoxy)-4-oxobut-2-enoyl]oxy-6-oxohexanoyl] 4-O-(2-hydroxypropanoyl) benzene-1,4-dicarboxylate?
The canonical SMILES for 1-O-[6-[(Z)-4-(4-hydroxybutoxy)-4-oxobut-2-enoyl]oxy-6-oxohexanoyl] 4-O-(2-hydroxypropanoyl) benzene-1,4-dicarboxylate is CC(O)C(=O)OC(=O)c1ccc(C(=O)OC(=O)CCCCC(=O)OC(=O)/C=C\C(=O)OCCCCO)cc1.
What is the InChIKey of 1-O-[6-[(Z)-4-(4-hydroxybutoxy)-4-oxobut-2-enoyl]oxy-6-oxohexanoyl] 4-O-(2-hydroxypropanoyl) benzene-1,4-dicarboxylate?
The InChIKey is YEGLAHPTDGLGAA-SEYXRHQNSA-N. The full InChI is InChI=1S/C25H28O13/c1-16(27)23(32)38-25(34)18-10-8-17(9-11-18)24(33)37-21(30)7-3-2-6-20(29)36-22(31)13-12-19(28)35-15-5-4-14-26/h8-13,16,26-27H,2-7,14-15H2,1H3/b13-12-.
What are the key properties of 1-O-[6-[(Z)-4-(4-hydroxybutoxy)-4-oxobut-2-enoyl]oxy-6-oxohexanoyl] 4-O-(2-hydroxypropanoyl) benzene-1,4-dicarboxylate?
1-O-[6-[(Z)-4-(4-hydroxybutoxy)-4-oxobut-2-enoyl]oxy-6-oxohexanoyl] 4-O-(2-hydroxypropanoyl) benzene-1,4-dicarboxylate has a molecular weight of 536.49 g/mol, XLogP of 0.94, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[6-[(Z)-4-(4-hydroxybutoxy)-4-oxobut-2-enoyl]oxy-6-oxohexanoyl] 4-O-(2-hydroxypropanoyl) benzene-1,4-dicarboxylate is sourced from PubChem (CID 174877234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).