CID 146582778

C29H46N2O8 — CID 146582778

IUPAC—
SMILESCCOC(=O)CC1CCC2(CC1)OOC1(O2)C2CC3CC1CC(C(=O)NCCCNC(=O)OC(C)(C)C)(C3)C2
InChIInChI=1S/C29H46N2O8/c1-5-35-23(32)15-19-7-9-28(10-8-19)37-29(39-38-28)21-13-20-14-22(29)18-27(16-20,17-21)24(33)30-11-6-12-31-25(34)36-26(2,3)4/h19-22H,5-18H2,1-4H3,(H,30,33)(H,31,34)
InChIKeyMTJUYOUZVSSNAV-UHFFFAOYSA-N
MW550.69 g/mol
LogP4.36
Rot. Bonds8

About CID 146582778

CID 146582778 (PubChem CID 146582778) has the molecular formula C29H46N2O8 and a molecular weight of 550.69 g/mol.

Molecular Properties

Compound NameCID 146582778
PubChem CID146582778
Molecular FormulaC29H46N2O8
Molecular Weight550.69 g/mol
Exact Mass550.33
IUPAC Name—
SMILESCCOC(=O)CC1CCC2(CC1)OOC1(O2)C2CC3CC1CC(C(=O)NCCCNC(=O)OC(C)(C)C)(C3)C2
InChIInChI=1S/C29H46N2O8/c1-5-35-23(32)15-19-7-9-28(10-8-19)37-29(39-38-28)21-13-20-14-22(29)18-27(16-20,17-21)24(33)30-11-6-12-31-25(34)36-26(2,3)4/h19-22H,5-18H2,1-4H3,(H,30,33)(H,31,34)
InChIKeyMTJUYOUZVSSNAV-UHFFFAOYSA-N
XLogP4.36
TPSA121.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.69
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 146582778?
The IUPAC name of CID 146582778 (CID 146582778) is not available.
What is the SMILES notation for CID 146582778?
The canonical SMILES for CID 146582778 is CCOC(=O)CC1CCC2(CC1)OOC1(O2)C2CC3CC1CC(C(=O)NCCCNC(=O)OC(C)(C)C)(C3)C2.
What is the InChIKey of CID 146582778?
The InChIKey is MTJUYOUZVSSNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46N2O8/c1-5-35-23(32)15-19-7-9-28(10-8-19)37-29(39-38-28)21-13-20-14-22(29)18-27(16-20,17-21)24(33)30-11-6-12-31-25(34)36-26(2,3)4/h19-22H,5-18H2,1-4H3,(H,30,33)(H,31,34).
What are the key properties of CID 146582778?
CID 146582778 has a molecular weight of 550.69 g/mol, XLogP of 4.36, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 146582778 is sourced from PubChem (CID 146582778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).