3-[2-(diethylamino)ethoxycarbonyl]pentadec-4-enoic acid

C22H41NO4 — CID 53436741

IUPAC3-[2-(diethylamino)ethoxycarbonyl]pentadec-4-enoic acid
SMILESCCCCCCCCCCC=CC(CC(=O)O)C(=O)OCCN(CC)CC
InChIInChI=1S/C22H41NO4/c1-4-7-8-9-10-11-12-13-14-15-16-20(19-21(24)25)22(26)27-18-17-23(5-2)6-3/h15-16,20H,4-14,17-19H2,1-3H3,(H,24,25)
InChIKeyYXDBEUXIODSBOH-UHFFFAOYSA-N
MW383.57 g/mol
LogP5.05
Rot. Bonds18

About 3-[2-(diethylamino)ethoxycarbonyl]pentadec-4-enoic acid

3-[2-(diethylamino)ethoxycarbonyl]pentadec-4-enoic acid (PubChem CID 53436741) has the molecular formula C22H41NO4 and a molecular weight of 383.57 g/mol. Its IUPAC name is 3-[2-(diethylamino)ethoxycarbonyl]pentadec-4-enoic acid.

Molecular Properties

Compound Name3-[2-(diethylamino)ethoxycarbonyl]pentadec-4-enoic acid
PubChem CID53436741
Molecular FormulaC22H41NO4
Molecular Weight383.57 g/mol
Exact Mass383.30
IUPAC Name3-[2-(diethylamino)ethoxycarbonyl]pentadec-4-enoic acid
SMILESCCCCCCCCCCC=CC(CC(=O)O)C(=O)OCCN(CC)CC
InChIInChI=1S/C22H41NO4/c1-4-7-8-9-10-11-12-13-14-15-16-20(19-21(24)25)22(26)27-18-17-23(5-2)6-3/h15-16,20H,4-14,17-19H2,1-3H3,(H,24,25)
InChIKeyYXDBEUXIODSBOH-UHFFFAOYSA-N
XLogP5.05
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.57
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[2-(diethylamino)ethoxycarbonyl]pentadec-4-enoic 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

3-hexadecoxycarbonylpentadec-4-enoic acid
CID 165047726
3-hexadecoxycarbonylhenicos-4-enoic acid
CID 57356208
3-octadecoxycarbonylundec-4-enoic acid
CID 173292153
3-(3-sulfanylpropoxycarbonyl)octadec-4-enoic acid
CID 139940819
3-methoxycarbonyltridec-4-enoic acid
CID 166068846
3-prop-2-enoxycarbonyloctadec-4-enoic acid
CID 139715880
3-propan-2-yloxycarbonylpentadec-4-enoic acid
CID 71371130
2-tetracos-1-enylbutanedioic acid
CID 123737122
2-[(E)-dec-1-enyl]butanedioic acid
CID 6365755
2-tetradec-1-enylbutanedioic acid
CID 3018655
bis(2-[bis(2-hydroxyethyl)amino]ethanol);2-[(E)-dodec-1-enyl]butanedioic acid
CID 6455059
azane;2-[(E)-dodec-1-enyl]butanedioic acid
CID 173459339

Frequently Asked Questions

What is the IUPAC name of 3-[2-(diethylamino)ethoxycarbonyl]pentadec-4-enoic acid?
The IUPAC name of 3-[2-(diethylamino)ethoxycarbonyl]pentadec-4-enoic acid (CID 53436741) is 3-[2-(diethylamino)ethoxycarbonyl]pentadec-4-enoic acid.
What is the SMILES notation for 3-[2-(diethylamino)ethoxycarbonyl]pentadec-4-enoic acid?
The canonical SMILES for 3-[2-(diethylamino)ethoxycarbonyl]pentadec-4-enoic acid is CCCCCCCCCCC=CC(CC(=O)O)C(=O)OCCN(CC)CC.
What is the InChIKey of 3-[2-(diethylamino)ethoxycarbonyl]pentadec-4-enoic acid?
The InChIKey is YXDBEUXIODSBOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41NO4/c1-4-7-8-9-10-11-12-13-14-15-16-20(19-21(24)25)22(26)27-18-17-23(5-2)6-3/h15-16,20H,4-14,17-19H2,1-3H3,(H,24,25).
What are the key properties of 3-[2-(diethylamino)ethoxycarbonyl]pentadec-4-enoic acid?
3-[2-(diethylamino)ethoxycarbonyl]pentadec-4-enoic acid has a molecular weight of 383.57 g/mol, XLogP of 5.05, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(diethylamino)ethoxycarbonyl]pentadec-4-enoic acid is sourced from PubChem (CID 53436741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).