4-[4-[3,5-bis(2-methylpropanoyloxy)benzoyl]oxybutylamino]butyl 3,5-bis(2-methylpropanoyloxy)benzoate

C38H51NO12 — CID 171051982

IUPAC4-[4-[3,5-bis(2-methylpropanoyloxy)benzoyl]oxybutylamino]butyl 3,5-bis(2-methylpropanoyloxy)benzoate
SMILESCC(C)C(=O)Oc1cc(OC(=O)C(C)C)cc(C(=O)OCCCCNCCCCOC(=O)c2cc(OC(=O)C(C)C)cc(OC(=O)C(C)C)c2)c1
InChIInChI=1S/C38H51NO12/c1-23(2)33(40)48-29-17-27(18-30(21-29)49-34(41)24(3)4)37(44)46-15-11-9-13-39-14-10-12-16-47-38(45)28-19-31(50-35(42)25(5)6)22-32(20-28)51-36(43)26(7)8/h17-26,39H,9-16H2,1-8H3
InChIKeyHGEFCTAXPWPAHO-UHFFFAOYSA-N
MW713.82 g/mol
LogP6.10
Rot. Bonds20

About 4-[4-[3,5-bis(2-methylpropanoyloxy)benzoyl]oxybutylamino]butyl 3,5-bis(2-methylpropanoyloxy)benzoate

4-[4-[3,5-bis(2-methylpropanoyloxy)benzoyl]oxybutylamino]butyl 3,5-bis(2-methylpropanoyloxy)benzoate (PubChem CID 171051982) has the molecular formula C38H51NO12 and a molecular weight of 713.82 g/mol. Its IUPAC name is 4-[4-[3,5-bis(2-methylpropanoyloxy)benzoyl]oxybutylamino]butyl 3,5-bis(2-methylpropanoyloxy)benzoate.

Molecular Properties

Compound Name4-[4-[3,5-bis(2-methylpropanoyloxy)benzoyl]oxybutylamino]butyl 3,5-bis(2-methylpropanoyloxy)benzoate
PubChem CID171051982
Molecular FormulaC38H51NO12
Molecular Weight713.82 g/mol
Exact Mass713.34
IUPAC Name4-[4-[3,5-bis(2-methylpropanoyloxy)benzoyl]oxybutylamino]butyl 3,5-bis(2-methylpropanoyloxy)benzoate
SMILESCC(C)C(=O)Oc1cc(OC(=O)C(C)C)cc(C(=O)OCCCCNCCCCOC(=O)c2cc(OC(=O)C(C)C)cc(OC(=O)C(C)C)c2)c1
InChIInChI=1S/C38H51NO12/c1-23(2)33(40)48-29-17-27(18-30(21-29)49-34(41)24(3)4)37(44)46-15-11-9-13-39-14-10-12-16-47-38(45)28-19-31(50-35(42)25(5)6)22-32(20-28)51-36(43)26(7)8/h17-26,39H,9-16H2,1-8H3
InChIKeyHGEFCTAXPWPAHO-UHFFFAOYSA-N
XLogP6.10
TPSA169.83 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500713.82
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

6-[12-[6-(3,5-ditert-butylbenzoyl)oxyhexylamino]dodecylamino]hexyl 3,5-ditert-butylbenzoate
CID 102279109
[3,5-bis[[4-(2-methylpropanoyloxy)benzoyl]oxy]phenyl] 4-(2-methylpropanoyloxy)benzoate
CID 118041943
4-(2-phenylethylamino)butyl benzoate
CID 70832782
triheptyl benzene-1,3,5-tricarboxylate
CID 139819124
trihexadecyl benzene-1,3,5-tricarboxylate
CID 130473305
9-(2-hydroxyethylamino)nonyl 4-nonoxybenzoate
CID 176548799
5,6-bis[(3,5-dimethoxybenzoyl)oxy]hexyl 3,5-dimethoxybenzoate
CID 57070142
3-(butylamino)propyl 3,4-dimethylbenzoate
CID 82532335
6-(4-acetyloxybenzoyl)oxyhexyl 4-acetyloxybenzoate
CID 54565430
ethane;propyl 3,5-di(prop-2-enoyloxy)benzoate
CID 155571960
3-(propylamino)propyl 4-methylbenzoate
CID 82532730
2-(butylamino)ethyl 3-ethoxybenzoate
CID 82532358

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3,5-bis(2-methylpropanoyloxy)benzoyl]oxybutylamino]butyl 3,5-bis(2-methylpropanoyloxy)benzoate?
The IUPAC name of 4-[4-[3,5-bis(2-methylpropanoyloxy)benzoyl]oxybutylamino]butyl 3,5-bis(2-methylpropanoyloxy)benzoate (CID 171051982) is 4-[4-[3,5-bis(2-methylpropanoyloxy)benzoyl]oxybutylamino]butyl 3,5-bis(2-methylpropanoyloxy)benzoate.
What is the SMILES notation for 4-[4-[3,5-bis(2-methylpropanoyloxy)benzoyl]oxybutylamino]butyl 3,5-bis(2-methylpropanoyloxy)benzoate?
The canonical SMILES for 4-[4-[3,5-bis(2-methylpropanoyloxy)benzoyl]oxybutylamino]butyl 3,5-bis(2-methylpropanoyloxy)benzoate is CC(C)C(=O)Oc1cc(OC(=O)C(C)C)cc(C(=O)OCCCCNCCCCOC(=O)c2cc(OC(=O)C(C)C)cc(OC(=O)C(C)C)c2)c1.
What is the InChIKey of 4-[4-[3,5-bis(2-methylpropanoyloxy)benzoyl]oxybutylamino]butyl 3,5-bis(2-methylpropanoyloxy)benzoate?
The InChIKey is HGEFCTAXPWPAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H51NO12/c1-23(2)33(40)48-29-17-27(18-30(21-29)49-34(41)24(3)4)37(44)46-15-11-9-13-39-14-10-12-16-47-38(45)28-19-31(50-35(42)25(5)6)22-32(20-28)51-36(43)26(7)8/h17-26,39H,9-16H2,1-8H3.
What are the key properties of 4-[4-[3,5-bis(2-methylpropanoyloxy)benzoyl]oxybutylamino]butyl 3,5-bis(2-methylpropanoyloxy)benzoate?
4-[4-[3,5-bis(2-methylpropanoyloxy)benzoyl]oxybutylamino]butyl 3,5-bis(2-methylpropanoyloxy)benzoate has a molecular weight of 713.82 g/mol, XLogP of 6.10, 20 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3,5-bis(2-methylpropanoyloxy)benzoyl]oxybutylamino]butyl 3,5-bis(2-methylpropanoyloxy)benzoate is sourced from PubChem (CID 171051982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).