1-O-(4-hydroxybutyl) 4-O-[4-[6-[4-(2-methylpropanoyloxy)butoxy]-6-oxohexanoyl]oxybutyl] benzene-1,4-dicarboxylate

C30H44O11 — CID 171581163

IUPAC1-O-(4-hydroxybutyl) 4-O-[4-[6-[4-(2-methylpropanoyloxy)butoxy]-6-oxohexanoyl]oxybutyl] benzene-1,4-dicarboxylate
SMILESCC(C)C(=O)OCCCCOC(=O)CCCCC(=O)OCCCCOC(=O)c1ccc(C(=O)OCCCCO)cc1
InChIInChI=1S/C30H44O11/c1-23(2)28(34)39-21-9-7-18-37-26(32)11-3-4-12-27(33)38-19-8-10-22-41-30(36)25-15-13-24(14-16-25)29(35)40-20-6-5-17-31/h13-16,23,31H,3-12,17-22H2,1-2H3
InChIKeyVWJWQRQKLZJJFB-UHFFFAOYSA-N
MW580.67 g/mol
LogP4.18
Rot. Bonds22

About 1-O-(4-hydroxybutyl) 4-O-[4-[6-[4-(2-methylpropanoyloxy)butoxy]-6-oxohexanoyl]oxybutyl] benzene-1,4-dicarboxylate

1-O-(4-hydroxybutyl) 4-O-[4-[6-[4-(2-methylpropanoyloxy)butoxy]-6-oxohexanoyl]oxybutyl] benzene-1,4-dicarboxylate (PubChem CID 171581163) has the molecular formula C30H44O11 and a molecular weight of 580.67 g/mol. Its IUPAC name is 1-O-(4-hydroxybutyl) 4-O-[4-[6-[4-(2-methylpropanoyloxy)butoxy]-6-oxohexanoyl]oxybutyl] benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-(4-hydroxybutyl) 4-O-[4-[6-[4-(2-methylpropanoyloxy)butoxy]-6-oxohexanoyl]oxybutyl] benzene-1,4-dicarboxylate
PubChem CID171581163
Molecular FormulaC30H44O11
Molecular Weight580.67 g/mol
Exact Mass580.29
IUPAC Name1-O-(4-hydroxybutyl) 4-O-[4-[6-[4-(2-methylpropanoyloxy)butoxy]-6-oxohexanoyl]oxybutyl] benzene-1,4-dicarboxylate
SMILESCC(C)C(=O)OCCCCOC(=O)CCCCC(=O)OCCCCOC(=O)c1ccc(C(=O)OCCCCO)cc1
InChIInChI=1S/C30H44O11/c1-23(2)28(34)39-21-9-7-18-37-26(32)11-3-4-12-27(33)38-19-8-10-22-41-30(36)25-15-13-24(14-16-25)29(35)40-20-6-5-17-31/h13-16,23,31H,3-12,17-22H2,1-2H3
InChIKeyVWJWQRQKLZJJFB-UHFFFAOYSA-N
XLogP4.18
TPSA151.73 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.67
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-[4-[4-[4-[4-(4-hydroxybutoxycarbonyl)benzoyl]oxybutoxycarbonyl]benzoyl]oxybutoxy]-6-oxohexanoic acid
CID 170523791
bis(4-hydroxybutyl) benzene-1,4-dicarboxylate
CID 11001391
4-hydroxybutyl 4-(3-methylbut-1-en-2-yl)benzoate
CID 178022238
16-hydroxyhexadecyl 2-methylpropanoate
CID 134918438
12-hydroxydodecyl 2-methylpropanoate
CID 15120440
bis(4-hydroxybutyl) benzene-1,4-dicarboxylate;butane-1,4-diol;dimethyl benzene-1,4-dicarboxylate;methanol
CID 161159197
4-(5-hydroxypentoxycarbonyl)benzoic acid
CID 70119463
12-hydroxydodecyl 4-[4-(12-hydroxydodecoxycarbonyl)phenyl]benzoate
CID 139669439
bis(10-hydroxydecyl) tetradecanedioate
CID 171852033
bis(7-hydroxyheptyl) icosanedioate
CID 91383667
bis(4-hydroxybutyl) octanedioate
CID 58519863
4-hydroxybutyl pyridine-4-carboxylate
CID 126720845

Frequently Asked Questions

What is the IUPAC name of 1-O-(4-hydroxybutyl) 4-O-[4-[6-[4-(2-methylpropanoyloxy)butoxy]-6-oxohexanoyl]oxybutyl] benzene-1,4-dicarboxylate?
The IUPAC name of 1-O-(4-hydroxybutyl) 4-O-[4-[6-[4-(2-methylpropanoyloxy)butoxy]-6-oxohexanoyl]oxybutyl] benzene-1,4-dicarboxylate (CID 171581163) is 1-O-(4-hydroxybutyl) 4-O-[4-[6-[4-(2-methylpropanoyloxy)butoxy]-6-oxohexanoyl]oxybutyl] benzene-1,4-dicarboxylate.
What is the SMILES notation for 1-O-(4-hydroxybutyl) 4-O-[4-[6-[4-(2-methylpropanoyloxy)butoxy]-6-oxohexanoyl]oxybutyl] benzene-1,4-dicarboxylate?
The canonical SMILES for 1-O-(4-hydroxybutyl) 4-O-[4-[6-[4-(2-methylpropanoyloxy)butoxy]-6-oxohexanoyl]oxybutyl] benzene-1,4-dicarboxylate is CC(C)C(=O)OCCCCOC(=O)CCCCC(=O)OCCCCOC(=O)c1ccc(C(=O)OCCCCO)cc1.
What is the InChIKey of 1-O-(4-hydroxybutyl) 4-O-[4-[6-[4-(2-methylpropanoyloxy)butoxy]-6-oxohexanoyl]oxybutyl] benzene-1,4-dicarboxylate?
The InChIKey is VWJWQRQKLZJJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44O11/c1-23(2)28(34)39-21-9-7-18-37-26(32)11-3-4-12-27(33)38-19-8-10-22-41-30(36)25-15-13-24(14-16-25)29(35)40-20-6-5-17-31/h13-16,23,31H,3-12,17-22H2,1-2H3.
What are the key properties of 1-O-(4-hydroxybutyl) 4-O-[4-[6-[4-(2-methylpropanoyloxy)butoxy]-6-oxohexanoyl]oxybutyl] benzene-1,4-dicarboxylate?
1-O-(4-hydroxybutyl) 4-O-[4-[6-[4-(2-methylpropanoyloxy)butoxy]-6-oxohexanoyl]oxybutyl] benzene-1,4-dicarboxylate has a molecular weight of 580.67 g/mol, XLogP of 4.18, 22 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(4-hydroxybutyl) 4-O-[4-[6-[4-(2-methylpropanoyloxy)butoxy]-6-oxohexanoyl]oxybutyl] benzene-1,4-dicarboxylate is sourced from PubChem (CID 171581163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).