2-[4-[dodecyl-[2-[dodecyl(2-hydroxyethyl)amino]ethyl]amino]butyl]heptanoic acid

C39H80N2O3 — CID 129286366

IUPAC2-[4-[dodecyl-[2-[dodecyl(2-hydroxyethyl)amino]ethyl]amino]butyl]heptanoic acid
SMILESCCCCCCCCCCCCN(CCO)CCN(CCCCCCCCCCCC)CCCCC(CCCCC)C(=O)O
InChIInChI=1S/C39H80N2O3/c1-4-7-10-12-14-16-18-20-22-26-31-40(33-28-25-30-38(39(43)44)29-24-9-6-3)34-35-41(36-37-42)32-27-23-21-19-17-15-13-11-8-5-2/h38,42H,4-37H2,1-3H3,(H,43,44)
InChIKeyUUFMPYSPXFGYKZ-UHFFFAOYSA-N
MW625.08 g/mol
LogP10.88
Rot. Bonds37

About 2-[4-[dodecyl-[2-[dodecyl(2-hydroxyethyl)amino]ethyl]amino]butyl]heptanoic acid

2-[4-[dodecyl-[2-[dodecyl(2-hydroxyethyl)amino]ethyl]amino]butyl]heptanoic acid (PubChem CID 129286366) has the molecular formula C39H80N2O3 and a molecular weight of 625.08 g/mol. Its IUPAC name is 2-[4-[dodecyl-[2-[dodecyl(2-hydroxyethyl)amino]ethyl]amino]butyl]heptanoic acid.

Molecular Properties

Compound Name2-[4-[dodecyl-[2-[dodecyl(2-hydroxyethyl)amino]ethyl]amino]butyl]heptanoic acid
PubChem CID129286366
Molecular FormulaC39H80N2O3
Molecular Weight625.08 g/mol
Exact Mass624.62
IUPAC Name2-[4-[dodecyl-[2-[dodecyl(2-hydroxyethyl)amino]ethyl]amino]butyl]heptanoic acid
SMILESCCCCCCCCCCCCN(CCO)CCN(CCCCCCCCCCCC)CCCCC(CCCCC)C(=O)O
InChIInChI=1S/C39H80N2O3/c1-4-7-10-12-14-16-18-20-22-26-31-40(33-28-25-30-38(39(43)44)29-24-9-6-3)34-35-41(36-37-42)32-27-23-21-19-17-15-13-11-8-5-2/h38,42H,4-37H2,1-3H3,(H,43,44)
InChIKeyUUFMPYSPXFGYKZ-UHFFFAOYSA-N
XLogP10.88
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds37
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.08
LogP ≤ 510.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-[dodecyl-[2-[dodecyl(2-hydroxyethyl)amino]ethyl]amino]butyl]heptanoic acid 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

7-[2-[7-(2-hexyldecanoyloxy)heptyl-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]heptyl 2-hexyldecanoate
CID 172572343
2-(4-hydroxybutyl)octadecanoic acid
CID 88766543
2-(2-hydroxyethyl)tetradecanoic acid
CID 54117326
2-(10-hydroxydecyl)icosanoic acid
CID 87534717
2-(2-hydroxyethyl)octadecanoic acid
CID 19915552
2-nonylpentadecanoic acid
CID 139605044
2-pentyldodecanoic acid
CID 18521426
2-undecylhexadecanoic acid
CID 139670823
2-heptadecylicosanoic acid
CID 57459073
2-nonyldodecanoic acid
CID 57283654
2-hexylpentacosanoic acid
CID 158257677
2-dodecyldotriacontanoic acid
CID 90853745

Frequently Asked Questions

What is the IUPAC name of 2-[4-[dodecyl-[2-[dodecyl(2-hydroxyethyl)amino]ethyl]amino]butyl]heptanoic acid?
The IUPAC name of 2-[4-[dodecyl-[2-[dodecyl(2-hydroxyethyl)amino]ethyl]amino]butyl]heptanoic acid (CID 129286366) is 2-[4-[dodecyl-[2-[dodecyl(2-hydroxyethyl)amino]ethyl]amino]butyl]heptanoic acid.
What is the SMILES notation for 2-[4-[dodecyl-[2-[dodecyl(2-hydroxyethyl)amino]ethyl]amino]butyl]heptanoic acid?
The canonical SMILES for 2-[4-[dodecyl-[2-[dodecyl(2-hydroxyethyl)amino]ethyl]amino]butyl]heptanoic acid is CCCCCCCCCCCCN(CCO)CCN(CCCCCCCCCCCC)CCCCC(CCCCC)C(=O)O.
What is the InChIKey of 2-[4-[dodecyl-[2-[dodecyl(2-hydroxyethyl)amino]ethyl]amino]butyl]heptanoic acid?
The InChIKey is UUFMPYSPXFGYKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H80N2O3/c1-4-7-10-12-14-16-18-20-22-26-31-40(33-28-25-30-38(39(43)44)29-24-9-6-3)34-35-41(36-37-42)32-27-23-21-19-17-15-13-11-8-5-2/h38,42H,4-37H2,1-3H3,(H,43,44).
What are the key properties of 2-[4-[dodecyl-[2-[dodecyl(2-hydroxyethyl)amino]ethyl]amino]butyl]heptanoic acid?
2-[4-[dodecyl-[2-[dodecyl(2-hydroxyethyl)amino]ethyl]amino]butyl]heptanoic acid has a molecular weight of 625.08 g/mol, XLogP of 10.88, 37 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[dodecyl-[2-[dodecyl(2-hydroxyethyl)amino]ethyl]amino]butyl]heptanoic acid is sourced from PubChem (CID 129286366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).