methylamino 3-hexyl-3-(1-hydroxydecyl)-4-oxoheptadecanoate

C34H67NO4 — CID 175046484

IUPACmethylamino 3-hexyl-3-(1-hydroxydecyl)-4-oxoheptadecanoate
SMILESCCCCCCCCCCCCCC(=O)C(CCCCCC)(CC(=O)ONC)C(O)CCCCCCCCC
InChIInChI=1S/C34H67NO4/c1-5-8-11-14-16-17-18-19-21-23-25-28-32(37)34(29-26-13-10-7-3,30-33(38)39-35-4)31(36)27-24-22-20-15-12-9-6-2/h31,35-36H,5-30H2,1-4H3
InChIKeyAVYXZELSWWMUHC-UHFFFAOYSA-N
MW553.91 g/mol
LogP9.78
Rot. Bonds30

About methylamino 3-hexyl-3-(1-hydroxydecyl)-4-oxoheptadecanoate

methylamino 3-hexyl-3-(1-hydroxydecyl)-4-oxoheptadecanoate (PubChem CID 175046484) has the molecular formula C34H67NO4 and a molecular weight of 553.91 g/mol. Its IUPAC name is methylamino 3-hexyl-3-(1-hydroxydecyl)-4-oxoheptadecanoate.

Molecular Properties

Compound Namemethylamino 3-hexyl-3-(1-hydroxydecyl)-4-oxoheptadecanoate
PubChem CID175046484
Molecular FormulaC34H67NO4
Molecular Weight553.91 g/mol
Exact Mass553.51
IUPAC Namemethylamino 3-hexyl-3-(1-hydroxydecyl)-4-oxoheptadecanoate
SMILESCCCCCCCCCCCCCC(=O)C(CCCCCC)(CC(=O)ONC)C(O)CCCCCCCCC
InChIInChI=1S/C34H67NO4/c1-5-8-11-14-16-17-18-19-21-23-25-28-32(37)34(29-26-13-10-7-3,30-33(38)39-35-4)31(36)27-24-22-20-15-12-9-6-2/h31,35-36H,5-30H2,1-4H3
InChIKeyAVYXZELSWWMUHC-UHFFFAOYSA-N
XLogP9.78
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds30
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.91
LogP ≤ 59.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methylamino 3-hexyl-3-(1-hydroxydecyl)-4-oxoheptadecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-ethyl-3-(1-hydroxyethyl)-4-oxotetradecanoate
CID 175142377
methyl (12S,15S)-12,15-dihydroxydocosanoate
CID 10475282
2-(2-heptoxy-2-oxoethyl)-2,3-diheptylbutanedioic acid
CID 91451274
(12,12-dihydroxy-6-tridecanoyloxydodecan-6-yl) tridecanoate
CID 123190758
4-(methoxymethyl)-11-methyl-4-propan-2-yldodecan-5-one
CID 118577454
methyl 8-hydroxyhexadecanoate
CID 11323641
methyl 9-hydroxyoctadecanoate
CID 593159
methyl (12R,13S)-12,13-dihydroxyoctadecanoate
CID 101047817
methyl (9R)-9-hydroxydocosanoate
CID 134814034
methyl (11S)-11-hydroxyhexadecanoate
CID 10493478
11-octanoyl-11-tridecyltricosane-10,12-dione
CID 141100179
19,20-dihydroxy-19-(1-hydroxyheptadecyl)hexatriacont-9-en-18-one
CID 173370329

Frequently Asked Questions

What is the IUPAC name of methylamino 3-hexyl-3-(1-hydroxydecyl)-4-oxoheptadecanoate?
The IUPAC name of methylamino 3-hexyl-3-(1-hydroxydecyl)-4-oxoheptadecanoate (CID 175046484) is methylamino 3-hexyl-3-(1-hydroxydecyl)-4-oxoheptadecanoate.
What is the SMILES notation for methylamino 3-hexyl-3-(1-hydroxydecyl)-4-oxoheptadecanoate?
The canonical SMILES for methylamino 3-hexyl-3-(1-hydroxydecyl)-4-oxoheptadecanoate is CCCCCCCCCCCCCC(=O)C(CCCCCC)(CC(=O)ONC)C(O)CCCCCCCCC.
What is the InChIKey of methylamino 3-hexyl-3-(1-hydroxydecyl)-4-oxoheptadecanoate?
The InChIKey is AVYXZELSWWMUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H67NO4/c1-5-8-11-14-16-17-18-19-21-23-25-28-32(37)34(29-26-13-10-7-3,30-33(38)39-35-4)31(36)27-24-22-20-15-12-9-6-2/h31,35-36H,5-30H2,1-4H3.
What are the key properties of methylamino 3-hexyl-3-(1-hydroxydecyl)-4-oxoheptadecanoate?
methylamino 3-hexyl-3-(1-hydroxydecyl)-4-oxoheptadecanoate has a molecular weight of 553.91 g/mol, XLogP of 9.78, 30 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methylamino 3-hexyl-3-(1-hydroxydecyl)-4-oxoheptadecanoate is sourced from PubChem (CID 175046484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).