4-[bis(2-hydroxydodecyl)amino]-5-oxohexanoic acid;3-[bis(2-hydroxydodecyl)amino]-4-oxopentanoic acid

C59H116N2O10 — CID 158931341

IUPAC4-[bis(2-hydroxydodecyl)amino]-5-oxohexanoic acid;3-[bis(2-hydroxydodecyl)amino]-4-oxopentanoic acid
SMILESCCCCCCCCCCC(O)CN(CC(O)CCCCCCCCCC)C(CC(=O)O)C(C)=O.CCCCCCCCCCC(O)CN(CC(O)CCCCCCCCCC)C(CCC(=O)O)C(C)=O
InChIInChI=1S/C30H59NO5.C29H57NO5/c1-4-6-8-10-12-14-16-18-20-27(33)24-31(29(26(3)32)22-23-30(35)36)25-28(34)21-19-17-15-13-11-9-7-5-2;1-4-6-8-10-12-14-16-18-20-26(32)23-30(28(25(3)31)22-29(34)35)24-27(33)21-19-17-15-13-11-9-7-5-2/h27-29,33-34H,4-25H2,1-3H3,(H,35,36);26-28,32-33H,4-24H2,1-3H3,(H,34,35)
InChIKeyJJCGHYPRXHWFTJ-UHFFFAOYSA-N
MW1013.58 g/mol
LogP13.40
Rot. Bonds53

About 4-[bis(2-hydroxydodecyl)amino]-5-oxohexanoic acid;3-[bis(2-hydroxydodecyl)amino]-4-oxopentanoic acid

4-[bis(2-hydroxydodecyl)amino]-5-oxohexanoic acid;3-[bis(2-hydroxydodecyl)amino]-4-oxopentanoic acid (PubChem CID 158931341) has the molecular formula C59H116N2O10 and a molecular weight of 1013.58 g/mol. Its IUPAC name is 4-[bis(2-hydroxydodecyl)amino]-5-oxohexanoic acid;3-[bis(2-hydroxydodecyl)amino]-4-oxopentanoic acid.

Molecular Properties

Compound Name4-[bis(2-hydroxydodecyl)amino]-5-oxohexanoic acid;3-[bis(2-hydroxydodecyl)amino]-4-oxopentanoic acid
PubChem CID158931341
Molecular FormulaC59H116N2O10
Molecular Weight1013.58 g/mol
Exact Mass1012.86
IUPAC Name4-[bis(2-hydroxydodecyl)amino]-5-oxohexanoic acid;3-[bis(2-hydroxydodecyl)amino]-4-oxopentanoic acid
SMILESCCCCCCCCCCC(O)CN(CC(O)CCCCCCCCCC)C(CC(=O)O)C(C)=O.CCCCCCCCCCC(O)CN(CC(O)CCCCCCCCCC)C(CCC(=O)O)C(C)=O
InChIInChI=1S/C30H59NO5.C29H57NO5/c1-4-6-8-10-12-14-16-18-20-27(33)24-31(29(26(3)32)22-23-30(35)36)25-28(34)21-19-17-15-13-11-9-7-5-2;1-4-6-8-10-12-14-16-18-20-26(32)23-30(28(25(3)31)22-29(34)35)24-27(33)21-19-17-15-13-11-9-7-5-2/h27-29,33-34H,4-25H2,1-3H3,(H,35,36);26-28,32-33H,4-24H2,1-3H3,(H,34,35)
InChIKeyJJCGHYPRXHWFTJ-UHFFFAOYSA-N
XLogP13.40
TPSA196.14 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds53
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001013.58
LogP ≤ 513.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[bis(2-hydroxydodecyl)amino]-5-oxohexanoic acid;3-[bis(2-hydroxydodecyl)amino]-4-oxopentanoic acid with MolForge

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Related Compounds

deuteriomethane;4-(didodecylamino)-5-oxohexanoic acid;3-(didodecylamino)-4-oxopentanoic acid;methane
CID 159813060
4-hydroxyhexadecanoic acid
CID 5282904
3-[bis(2-hydroxydecyl)amino]propanoic acid
CID 164829125
3-hydroxyoctadecanoic acid
CID 158545826
3-hydroxytetracosanoic acid
CID 5312781
4-[bis(2-hydroxyhexadecyl)amino]butanoic acid
CID 176659150
21-hydroxyheptacosanoic acid
CID 169277079
(9R)-9-hydroxytetradecanoic acid
CID 22822871
14-hydroxypentacosanoic acid
CID 169276940
hexadecan-7-ol;octadecanoic acid
CID 174589795
9-hydroxyheptadecanoic acid
CID 86012010
11-hydroxydocosanoic acid
CID 86066603

Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-hydroxydodecyl)amino]-5-oxohexanoic acid;3-[bis(2-hydroxydodecyl)amino]-4-oxopentanoic acid?
The IUPAC name of 4-[bis(2-hydroxydodecyl)amino]-5-oxohexanoic acid;3-[bis(2-hydroxydodecyl)amino]-4-oxopentanoic acid (CID 158931341) is 4-[bis(2-hydroxydodecyl)amino]-5-oxohexanoic acid;3-[bis(2-hydroxydodecyl)amino]-4-oxopentanoic acid.
What is the SMILES notation for 4-[bis(2-hydroxydodecyl)amino]-5-oxohexanoic acid;3-[bis(2-hydroxydodecyl)amino]-4-oxopentanoic acid?
The canonical SMILES for 4-[bis(2-hydroxydodecyl)amino]-5-oxohexanoic acid;3-[bis(2-hydroxydodecyl)amino]-4-oxopentanoic acid is CCCCCCCCCCC(O)CN(CC(O)CCCCCCCCCC)C(CC(=O)O)C(C)=O.CCCCCCCCCCC(O)CN(CC(O)CCCCCCCCCC)C(CCC(=O)O)C(C)=O.
What is the InChIKey of 4-[bis(2-hydroxydodecyl)amino]-5-oxohexanoic acid;3-[bis(2-hydroxydodecyl)amino]-4-oxopentanoic acid?
The InChIKey is JJCGHYPRXHWFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H59NO5.C29H57NO5/c1-4-6-8-10-12-14-16-18-20-27(33)24-31(29(26(3)32)22-23-30(35)36)25-28(34)21-19-17-15-13-11-9-7-5-2;1-4-6-8-10-12-14-16-18-20-26(32)23-30(28(25(3)31)22-29(34)35)24-27(33)21-19-17-15-13-11-9-7-5-2/h27-29,33-34H,4-25H2,1-3H3,(H,35,36);26-28,32-33H,4-24H2,1-3H3,(H,34,35).
What are the key properties of 4-[bis(2-hydroxydodecyl)amino]-5-oxohexanoic acid;3-[bis(2-hydroxydodecyl)amino]-4-oxopentanoic acid?
4-[bis(2-hydroxydodecyl)amino]-5-oxohexanoic acid;3-[bis(2-hydroxydodecyl)amino]-4-oxopentanoic acid has a molecular weight of 1013.58 g/mol, XLogP of 13.40, 53 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(2-hydroxydodecyl)amino]-5-oxohexanoic acid;3-[bis(2-hydroxydodecyl)amino]-4-oxopentanoic acid is sourced from PubChem (CID 158931341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).