6-methoxy-3-[3-methoxypropyl(pentyl)carbamoyl]-6-oxohexanoic acid

C17H31NO6 — CID 139663370

IUPAC6-methoxy-3-[3-methoxypropyl(pentyl)carbamoyl]-6-oxohexanoic acid
SMILESCCCCCN(CCCOC)C(=O)C(CCC(=O)OC)CC(=O)O
InChIInChI=1S/C17H31NO6/c1-4-5-6-10-18(11-7-12-23-2)17(22)14(13-15(19)20)8-9-16(21)24-3/h14H,4-13H2,1-3H3,(H,19,20)
InChIKeyGEMJFJSVXUKBGS-UHFFFAOYSA-N
MW345.44 g/mol
LogP2.09
Rot. Bonds14

About 6-methoxy-3-[3-methoxypropyl(pentyl)carbamoyl]-6-oxohexanoic acid

6-methoxy-3-[3-methoxypropyl(pentyl)carbamoyl]-6-oxohexanoic acid (PubChem CID 139663370) has the molecular formula C17H31NO6 and a molecular weight of 345.44 g/mol. Its IUPAC name is 6-methoxy-3-[3-methoxypropyl(pentyl)carbamoyl]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-methoxy-3-[3-methoxypropyl(pentyl)carbamoyl]-6-oxohexanoic acid
PubChem CID139663370
Molecular FormulaC17H31NO6
Molecular Weight345.44 g/mol
Exact Mass345.22
IUPAC Name6-methoxy-3-[3-methoxypropyl(pentyl)carbamoyl]-6-oxohexanoic acid
SMILESCCCCCN(CCCOC)C(=O)C(CCC(=O)OC)CC(=O)O
InChIInChI=1S/C17H31NO6/c1-4-5-6-10-18(11-7-12-23-2)17(22)14(13-15(19)20)8-9-16(21)24-3/h14H,4-13H2,1-3H3,(H,19,20)
InChIKeyGEMJFJSVXUKBGS-UHFFFAOYSA-N
XLogP2.09
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 6-methoxy-3-[3-methoxypropyl(pentyl)carbamoyl]-6-oxohexanoic acid?
The IUPAC name of 6-methoxy-3-[3-methoxypropyl(pentyl)carbamoyl]-6-oxohexanoic acid (CID 139663370) is 6-methoxy-3-[3-methoxypropyl(pentyl)carbamoyl]-6-oxohexanoic acid.
What is the SMILES notation for 6-methoxy-3-[3-methoxypropyl(pentyl)carbamoyl]-6-oxohexanoic acid?
The canonical SMILES for 6-methoxy-3-[3-methoxypropyl(pentyl)carbamoyl]-6-oxohexanoic acid is CCCCCN(CCCOC)C(=O)C(CCC(=O)OC)CC(=O)O.
What is the InChIKey of 6-methoxy-3-[3-methoxypropyl(pentyl)carbamoyl]-6-oxohexanoic acid?
The InChIKey is GEMJFJSVXUKBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO6/c1-4-5-6-10-18(11-7-12-23-2)17(22)14(13-15(19)20)8-9-16(21)24-3/h14H,4-13H2,1-3H3,(H,19,20).
What are the key properties of 6-methoxy-3-[3-methoxypropyl(pentyl)carbamoyl]-6-oxohexanoic acid?
6-methoxy-3-[3-methoxypropyl(pentyl)carbamoyl]-6-oxohexanoic acid has a molecular weight of 345.44 g/mol, XLogP of 2.09, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-3-[3-methoxypropyl(pentyl)carbamoyl]-6-oxohexanoic acid is sourced from PubChem (CID 139663370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).