CID 58463161

C20H31N3O8 — CID 58463161

IUPAC—
SMILES[CH]C(C)CCCOC(=O)CCn1c(=O)[nH]c(=O)n(CCC(=O)OCCCC(C)O)c1=O
InChIInChI=1S/C20H31N3O8/c1-14(2)6-4-12-30-16(25)8-10-22-18(27)21-19(28)23(20(22)29)11-9-17(26)31-13-5-7-15(3)24/h1,14-15,24H,4-13H2,2-3H3,(H,21,27,28)
InChIKeyLCWOYEFZZQDSIL-UHFFFAOYSA-N
MW441.48 g/mol
LogP-0.15
Rot. Bonds14

About CID 58463161

CID 58463161 (PubChem CID 58463161) has the molecular formula C20H31N3O8 and a molecular weight of 441.48 g/mol.

Molecular Properties

Compound NameCID 58463161
PubChem CID58463161
Molecular FormulaC20H31N3O8
Molecular Weight441.48 g/mol
Exact Mass441.21
IUPAC Name—
SMILES[CH]C(C)CCCOC(=O)CCn1c(=O)[nH]c(=O)n(CCC(=O)OCCCC(C)O)c1=O
InChIInChI=1S/C20H31N3O8/c1-14(2)6-4-12-30-16(25)8-10-22-18(27)21-19(28)23(20(22)29)11-9-17(26)31-13-5-7-15(3)24/h1,14-15,24H,4-13H2,2-3H3,(H,21,27,28)
InChIKeyLCWOYEFZZQDSIL-UHFFFAOYSA-N
XLogP-0.15
TPSA149.69 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 58463161?
The IUPAC name of CID 58463161 (CID 58463161) is not available.
What is the SMILES notation for CID 58463161?
The canonical SMILES for CID 58463161 is [CH]C(C)CCCOC(=O)CCn1c(=O)[nH]c(=O)n(CCC(=O)OCCCC(C)O)c1=O.
What is the InChIKey of CID 58463161?
The InChIKey is LCWOYEFZZQDSIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O8/c1-14(2)6-4-12-30-16(25)8-10-22-18(27)21-19(28)23(20(22)29)11-9-17(26)31-13-5-7-15(3)24/h1,14-15,24H,4-13H2,2-3H3,(H,21,27,28).
What are the key properties of CID 58463161?
CID 58463161 has a molecular weight of 441.48 g/mol, XLogP of -0.15, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58463161 is sourced from PubChem (CID 58463161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).