butane-1,4-diol;4-[4-(4-butylperoxycarbonylbenzoyl)oxybutoxycarbonyl]benzoic acid;4-O-(4-hydroxybutyl) 1-O-methyl benzene-1,4-dicarboxylate;hydrate

C41H54O17 — CID 159548911

IUPACbutane-1,4-diol;4-[4-(4-butylperoxycarbonylbenzoyl)oxybutoxycarbonyl]benzoic acid;4-O-(4-hydroxybutyl) 1-O-methyl benzene-1,4-dicarboxylate;hydrate
SMILESCCCCOOC(=O)c1ccc(C(=O)OCCCCOC(=O)c2ccc(C(=O)O)cc2)cc1.COC(=O)c1ccc(C(=O)OCCCCO)cc1.O.OCCCCO
InChIInChI=1S/C24H26O9.C13H16O5.C4H10O2.H2O/c1-2-3-16-32-33-24(29)20-12-10-19(11-13-20)23(28)31-15-5-4-14-30-22(27)18-8-6-17(7-9-18)21(25)26;1-17-12(15)10-4-6-11(7-5-10)13(16)18-9-3-2-8-14;5-3-1-2-4-6;/h6-13H,2-5,14-16H2,1H3,(H,25,26);4-7,14H,2-3,8-9H2,1H3;5-6H,1-4H2;1H2
InChIKeyJEMLNPGNMSZOLV-UHFFFAOYSA-N
MW818.87 g/mol
LogP4.40
Rot. Bonds22

About butane-1,4-diol;4-[4-(4-butylperoxycarbonylbenzoyl)oxybutoxycarbonyl]benzoic acid;4-O-(4-hydroxybutyl) 1-O-methyl benzene-1,4-dicarboxylate;hydrate

butane-1,4-diol;4-[4-(4-butylperoxycarbonylbenzoyl)oxybutoxycarbonyl]benzoic acid;4-O-(4-hydroxybutyl) 1-O-methyl benzene-1,4-dicarboxylate;hydrate (PubChem CID 159548911) has the molecular formula C41H54O17 and a molecular weight of 818.87 g/mol. Its IUPAC name is butane-1,4-diol;4-[4-(4-butylperoxycarbonylbenzoyl)oxybutoxycarbonyl]benzoic acid;4-O-(4-hydroxybutyl) 1-O-methyl benzene-1,4-dicarboxylate;hydrate.

Molecular Properties

Compound Namebutane-1,4-diol;4-[4-(4-butylperoxycarbonylbenzoyl)oxybutoxycarbonyl]benzoic acid;4-O-(4-hydroxybutyl) 1-O-methyl benzene-1,4-dicarboxylate;hydrate
PubChem CID159548911
Molecular FormulaC41H54O17
Molecular Weight818.87 g/mol
Exact Mass818.34
IUPAC Namebutane-1,4-diol;4-[4-(4-butylperoxycarbonylbenzoyl)oxybutoxycarbonyl]benzoic acid;4-O-(4-hydroxybutyl) 1-O-methyl benzene-1,4-dicarboxylate;hydrate
SMILESCCCCOOC(=O)c1ccc(C(=O)OCCCCOC(=O)c2ccc(C(=O)O)cc2)cc1.COC(=O)c1ccc(C(=O)OCCCCO)cc1.O.OCCCCO
InChIInChI=1S/C24H26O9.C13H16O5.C4H10O2.H2O/c1-2-3-16-32-33-24(29)20-12-10-19(11-13-20)23(28)31-15-5-4-14-30-22(27)18-8-6-17(7-9-18)21(25)26;1-17-12(15)10-4-6-11(7-5-10)13(16)18-9-3-2-8-14;5-3-1-2-4-6;/h6-13H,2-5,14-16H2,1H3,(H,25,26);4-7,14H,2-3,8-9H2,1H3;5-6H,1-4H2;1H2
InChIKeyJEMLNPGNMSZOLV-UHFFFAOYSA-N
XLogP4.40
TPSA270.22 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.87
LogP ≤ 54.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

bis(4-hydroxybutyl) benzene-1,4-dicarboxylate;butane-1,4-diol;dimethyl benzene-1,4-dicarboxylate;methanol
CID 161159197
methane;1-O-methyl 4-O-pentyl benzene-1,4-dicarboxylate
CID 158882283
4-(5-hydroxypentoxycarbonyl)benzoic acid
CID 70119463
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
bis(4-hydroxybutyl) benzene-1,4-dicarboxylate
CID 11001391
methyl 4-[[(4-butoxycarbonylbenzoyl)amino]carbamoyl]benzoate
CID 21415828
decyl 4-methoxybenzenecarboperoxoate
CID 173266038
4-[4-(6-hydroxyhexoxycarbonyl)phenyl]benzoic acid
CID 57269652
bis[2-[2-(2-butoxyethoxy)ethoxy]ethyl] benzene-1,4-dicarboperoxoate
CID 154255767
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol;terephthalic acid
CID 174780069
icosyl 4-methoxybenzoate
CID 71438594
4-O-(2-butoxyethyl) 1-O-(2-hydroxyethyl) benzene-1,4-dicarboxylate
CID 175437580

Frequently Asked Questions

What is the IUPAC name of butane-1,4-diol;4-[4-(4-butylperoxycarbonylbenzoyl)oxybutoxycarbonyl]benzoic acid;4-O-(4-hydroxybutyl) 1-O-methyl benzene-1,4-dicarboxylate;hydrate?
The IUPAC name of butane-1,4-diol;4-[4-(4-butylperoxycarbonylbenzoyl)oxybutoxycarbonyl]benzoic acid;4-O-(4-hydroxybutyl) 1-O-methyl benzene-1,4-dicarboxylate;hydrate (CID 159548911) is butane-1,4-diol;4-[4-(4-butylperoxycarbonylbenzoyl)oxybutoxycarbonyl]benzoic acid;4-O-(4-hydroxybutyl) 1-O-methyl benzene-1,4-dicarboxylate;hydrate.
What is the SMILES notation for butane-1,4-diol;4-[4-(4-butylperoxycarbonylbenzoyl)oxybutoxycarbonyl]benzoic acid;4-O-(4-hydroxybutyl) 1-O-methyl benzene-1,4-dicarboxylate;hydrate?
The canonical SMILES for butane-1,4-diol;4-[4-(4-butylperoxycarbonylbenzoyl)oxybutoxycarbonyl]benzoic acid;4-O-(4-hydroxybutyl) 1-O-methyl benzene-1,4-dicarboxylate;hydrate is CCCCOOC(=O)c1ccc(C(=O)OCCCCOC(=O)c2ccc(C(=O)O)cc2)cc1.COC(=O)c1ccc(C(=O)OCCCCO)cc1.O.OCCCCO.
What is the InChIKey of butane-1,4-diol;4-[4-(4-butylperoxycarbonylbenzoyl)oxybutoxycarbonyl]benzoic acid;4-O-(4-hydroxybutyl) 1-O-methyl benzene-1,4-dicarboxylate;hydrate?
The InChIKey is JEMLNPGNMSZOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O9.C13H16O5.C4H10O2.H2O/c1-2-3-16-32-33-24(29)20-12-10-19(11-13-20)23(28)31-15-5-4-14-30-22(27)18-8-6-17(7-9-18)21(25)26;1-17-12(15)10-4-6-11(7-5-10)13(16)18-9-3-2-8-14;5-3-1-2-4-6;/h6-13H,2-5,14-16H2,1H3,(H,25,26);4-7,14H,2-3,8-9H2,1H3;5-6H,1-4H2;1H2.
What are the key properties of butane-1,4-diol;4-[4-(4-butylperoxycarbonylbenzoyl)oxybutoxycarbonyl]benzoic acid;4-O-(4-hydroxybutyl) 1-O-methyl benzene-1,4-dicarboxylate;hydrate?
butane-1,4-diol;4-[4-(4-butylperoxycarbonylbenzoyl)oxybutoxycarbonyl]benzoic acid;4-O-(4-hydroxybutyl) 1-O-methyl benzene-1,4-dicarboxylate;hydrate has a molecular weight of 818.87 g/mol, XLogP of 4.40, 22 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,4-diol;4-[4-(4-butylperoxycarbonylbenzoyl)oxybutoxycarbonyl]benzoic acid;4-O-(4-hydroxybutyl) 1-O-methyl benzene-1,4-dicarboxylate;hydrate is sourced from PubChem (CID 159548911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).