3-[bis(2-hydroxyethyl)carbamoyl]tridecanoic acid

C18H35NO5 — CID 101279167

IUPAC3-[bis(2-hydroxyethyl)carbamoyl]tridecanoic acid
SMILESCCCCCCCCCCC(CC(=O)O)C(=O)N(CCO)CCO
InChIInChI=1S/C18H35NO5/c1-2-3-4-5-6-7-8-9-10-16(15-17(22)23)18(24)19(11-13-20)12-14-21/h16,20-21H,2-15H2,1H3,(H,22,23)
InChIKeyJKCCBTBZSAFRKG-UHFFFAOYSA-N
MW345.48 g/mol
LogP2.42
Rot. Bonds16

About 3-[bis(2-hydroxyethyl)carbamoyl]tridecanoic acid

3-[bis(2-hydroxyethyl)carbamoyl]tridecanoic acid (PubChem CID 101279167) has the molecular formula C18H35NO5 and a molecular weight of 345.48 g/mol. Its IUPAC name is 3-[bis(2-hydroxyethyl)carbamoyl]tridecanoic acid.

Molecular Properties

Compound Name3-[bis(2-hydroxyethyl)carbamoyl]tridecanoic acid
PubChem CID101279167
Molecular FormulaC18H35NO5
Molecular Weight345.48 g/mol
Exact Mass345.25
IUPAC Name3-[bis(2-hydroxyethyl)carbamoyl]tridecanoic acid
SMILESCCCCCCCCCCC(CC(=O)O)C(=O)N(CCO)CCO
InChIInChI=1S/C18H35NO5/c1-2-3-4-5-6-7-8-9-10-16(15-17(22)23)18(24)19(11-13-20)12-14-21/h16,20-21H,2-15H2,1H3,(H,22,23)
InChIKeyJKCCBTBZSAFRKG-UHFFFAOYSA-N
XLogP2.42
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.48
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[bis(2-hydroxyethyl)carbamoyl]tridecanoic 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

sodium 3-[bis(2-hydroxyethyl)carbamoyl]hexadecanoate
CID 101279182
2-dodecyl-N,N-dihexylbutanediamide
CID 139888194
2-hexadecylbutanedioic acid;octadecane
CID 174480572
(2R)-2-dodecylbutanedioic acid
CID 98461760
CID 87764035
CID 87764035
3-sulfanylcarbonylundecanoic acid
CID 88730935
N,N-diethyl-2-octyldodecanamide
CID 54517458
2-dodecylbutanedioic acid;propan-2-ol
CID 88833990
2-ethyl-N,N-bis(hydroxymethyl)decanamide
CID 139887025
N,N-bis(hydroxymethyl)-2-propyloctadecanamide
CID 139887023
4-oxo-3-undecylheptadecanoic acid
CID 54465348
CID 6335534
CID 6335534

Frequently Asked Questions

What is the IUPAC name of 3-[bis(2-hydroxyethyl)carbamoyl]tridecanoic acid?
The IUPAC name of 3-[bis(2-hydroxyethyl)carbamoyl]tridecanoic acid (CID 101279167) is 3-[bis(2-hydroxyethyl)carbamoyl]tridecanoic acid.
What is the SMILES notation for 3-[bis(2-hydroxyethyl)carbamoyl]tridecanoic acid?
The canonical SMILES for 3-[bis(2-hydroxyethyl)carbamoyl]tridecanoic acid is CCCCCCCCCCC(CC(=O)O)C(=O)N(CCO)CCO.
What is the InChIKey of 3-[bis(2-hydroxyethyl)carbamoyl]tridecanoic acid?
The InChIKey is JKCCBTBZSAFRKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35NO5/c1-2-3-4-5-6-7-8-9-10-16(15-17(22)23)18(24)19(11-13-20)12-14-21/h16,20-21H,2-15H2,1H3,(H,22,23).
What are the key properties of 3-[bis(2-hydroxyethyl)carbamoyl]tridecanoic acid?
3-[bis(2-hydroxyethyl)carbamoyl]tridecanoic acid has a molecular weight of 345.48 g/mol, XLogP of 2.42, 16 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(2-hydroxyethyl)carbamoyl]tridecanoic acid is sourced from PubChem (CID 101279167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).