2-[2-[bis(3-hydroxypropyl)amino]-2-oxoethyl]tetradec-3-enoic acid

C22H41NO5 — CID 141484955

IUPAC2-[2-[bis(3-hydroxypropyl)amino]-2-oxoethyl]tetradec-3-enoic acid
SMILESCCCCCCCCCCC=CC(CC(=O)N(CCCO)CCCO)C(=O)O
InChIInChI=1S/C22H41NO5/c1-2-3-4-5-6-7-8-9-10-11-14-20(22(27)28)19-21(26)23(15-12-17-24)16-13-18-25/h11,14,20,24-25H,2-10,12-13,15-19H2,1H3,(H,27,28)
InChIKeyXQGZHJQEFYUKBT-UHFFFAOYSA-N
MW399.57 g/mol
LogP3.76
Rot. Bonds19

About 2-[2-[bis(3-hydroxypropyl)amino]-2-oxoethyl]tetradec-3-enoic acid

2-[2-[bis(3-hydroxypropyl)amino]-2-oxoethyl]tetradec-3-enoic acid (PubChem CID 141484955) has the molecular formula C22H41NO5 and a molecular weight of 399.57 g/mol. Its IUPAC name is 2-[2-[bis(3-hydroxypropyl)amino]-2-oxoethyl]tetradec-3-enoic acid.

Molecular Properties

Compound Name2-[2-[bis(3-hydroxypropyl)amino]-2-oxoethyl]tetradec-3-enoic acid
PubChem CID141484955
Molecular FormulaC22H41NO5
Molecular Weight399.57 g/mol
Exact Mass399.30
IUPAC Name2-[2-[bis(3-hydroxypropyl)amino]-2-oxoethyl]tetradec-3-enoic acid
SMILESCCCCCCCCCCC=CC(CC(=O)N(CCCO)CCCO)C(=O)O
InChIInChI=1S/C22H41NO5/c1-2-3-4-5-6-7-8-9-10-11-14-20(22(27)28)19-21(26)23(15-12-17-24)16-13-18-25/h11,14,20,24-25H,2-10,12-13,15-19H2,1H3,(H,27,28)
InChIKeyXQGZHJQEFYUKBT-UHFFFAOYSA-N
XLogP3.76
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.57
LogP ≤ 53.76
H-Bond Donors ≤ 53
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 2-[2-[bis(3-hydroxypropyl)amino]-2-oxoethyl]tetradec-3-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

N,N,N',N'-tetrakis(3-hydroxypropyl)-2-oct-1-enylbutanediamide
CID 141484962
bis(2-[bis(2-hydroxyethyl)amino]ethanol);2-[(E)-dodec-1-enyl]butanedioic acid
CID 6455059
ethanol;2-oct-1-enylbutanedioic acid
CID 175445551
2-tetradec-1-enylbutanedioic acid
CID 3018655
2-tetracos-1-enylbutanedioic acid
CID 123737122
2-[(E)-dec-1-enyl]butanedioic acid
CID 6365755
N,N-bis(3-hydroxypropyl)-2-pentadec-1-enylbutanediamide
CID 141484984
(E)-2-(2-oxopropyl)tetradec-3-enoic acid
CID 134266543
azane;2-[(E)-oct-1-enyl]butanedioic acid
CID 173422131
CID 162317914
CID 162317914
azane;2-[(E)-dodec-1-enyl]butanedioic acid
CID 173459339
cerium;2-dodec-1-enylbutanedioic acid
CID 174928288

Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(3-hydroxypropyl)amino]-2-oxoethyl]tetradec-3-enoic acid?
The IUPAC name of 2-[2-[bis(3-hydroxypropyl)amino]-2-oxoethyl]tetradec-3-enoic acid (CID 141484955) is 2-[2-[bis(3-hydroxypropyl)amino]-2-oxoethyl]tetradec-3-enoic acid.
What is the SMILES notation for 2-[2-[bis(3-hydroxypropyl)amino]-2-oxoethyl]tetradec-3-enoic acid?
The canonical SMILES for 2-[2-[bis(3-hydroxypropyl)amino]-2-oxoethyl]tetradec-3-enoic acid is CCCCCCCCCCC=CC(CC(=O)N(CCCO)CCCO)C(=O)O.
What is the InChIKey of 2-[2-[bis(3-hydroxypropyl)amino]-2-oxoethyl]tetradec-3-enoic acid?
The InChIKey is XQGZHJQEFYUKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41NO5/c1-2-3-4-5-6-7-8-9-10-11-14-20(22(27)28)19-21(26)23(15-12-17-24)16-13-18-25/h11,14,20,24-25H,2-10,12-13,15-19H2,1H3,(H,27,28).
What are the key properties of 2-[2-[bis(3-hydroxypropyl)amino]-2-oxoethyl]tetradec-3-enoic acid?
2-[2-[bis(3-hydroxypropyl)amino]-2-oxoethyl]tetradec-3-enoic acid has a molecular weight of 399.57 g/mol, XLogP of 3.76, 19 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(3-hydroxypropyl)amino]-2-oxoethyl]tetradec-3-enoic acid is sourced from PubChem (CID 141484955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).