2,3-dihydroxypropyl 2-[2-(tetradec-4-enylamino)phenyl]propanoate

C26H43NO4 — CID 70505986

IUPAC2,3-dihydroxypropyl 2-[2-(tetradec-4-enylamino)phenyl]propanoate
SMILESCCCCCCCCCC=CCCCNc1ccccc1C(C)C(=O)OCC(O)CO
InChIInChI=1S/C26H43NO4/c1-3-4-5-6-7-8-9-10-11-12-13-16-19-27-25-18-15-14-17-24(25)22(2)26(30)31-21-23(29)20-28/h11-12,14-15,17-18,22-23,27-29H,3-10,13,16,19-21H2,1-2H3
InChIKeyRUFHXOABMIBOHM-UHFFFAOYSA-N
MW433.63 g/mol
LogP5.58
Rot. Bonds18

About 2,3-dihydroxypropyl 2-[2-(tetradec-4-enylamino)phenyl]propanoate

2,3-dihydroxypropyl 2-[2-(tetradec-4-enylamino)phenyl]propanoate (PubChem CID 70505986) has the molecular formula C26H43NO4 and a molecular weight of 433.63 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 2-[2-(tetradec-4-enylamino)phenyl]propanoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl 2-[2-(tetradec-4-enylamino)phenyl]propanoate
PubChem CID70505986
Molecular FormulaC26H43NO4
Molecular Weight433.63 g/mol
Exact Mass433.32
IUPAC Name2,3-dihydroxypropyl 2-[2-(tetradec-4-enylamino)phenyl]propanoate
SMILESCCCCCCCCCC=CCCCNc1ccccc1C(C)C(=O)OCC(O)CO
InChIInChI=1S/C26H43NO4/c1-3-4-5-6-7-8-9-10-11-12-13-16-19-27-25-18-15-14-17-24(25)22(2)26(30)31-21-23(29)20-28/h11-12,14-15,17-18,22-23,27-29H,3-10,13,16,19-21H2,1-2H3
InChIKeyRUFHXOABMIBOHM-UHFFFAOYSA-N
XLogP5.58
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.63
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,3-dihydroxypropyl 2-hexadec-7-enylicos-11-enoate
CID 90771679
[(2R)-2,3-dihydroxypropyl] octadec-9-enoate
CID 54294271
[(2S)-2,3-dihydroxypropyl] (Z)-octadec-11-enoate
CID 53480977
2,3-dihydroxypropyl (Z)-pentadec-9-enoate
CID 138299634
ethyl 3-[2-(pentadec-4-enylamino)phenyl]prop-2-ynoate
CID 57191725
[(2R)-2,3-dihydroxypropyl] octadeca-9,12-dienoate
CID 162909302
2-(octadec-9-enylamino)benzoic acid
CID 54408716
[(2S)-2,3-dihydroxypropyl] (5E,9E)-hexacosa-5,9-dienoate
CID 134733630
2,3-dihydroxypropyl (Z)-octadec-9-enoate;phosphane
CID 174809478
2,3-dihydroxypropyl (E)-heptadec-2-enoate
CID 137478221
2,3-dihydroxypropyl (Z)-octadec-2-enoate
CID 162719596
2,3-dihydroxypropyl pentadec-2-enoate
CID 154029463

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl 2-[2-(tetradec-4-enylamino)phenyl]propanoate?
The IUPAC name of 2,3-dihydroxypropyl 2-[2-(tetradec-4-enylamino)phenyl]propanoate (CID 70505986) is 2,3-dihydroxypropyl 2-[2-(tetradec-4-enylamino)phenyl]propanoate.
What is the SMILES notation for 2,3-dihydroxypropyl 2-[2-(tetradec-4-enylamino)phenyl]propanoate?
The canonical SMILES for 2,3-dihydroxypropyl 2-[2-(tetradec-4-enylamino)phenyl]propanoate is CCCCCCCCCC=CCCCNc1ccccc1C(C)C(=O)OCC(O)CO.
What is the InChIKey of 2,3-dihydroxypropyl 2-[2-(tetradec-4-enylamino)phenyl]propanoate?
The InChIKey is RUFHXOABMIBOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43NO4/c1-3-4-5-6-7-8-9-10-11-12-13-16-19-27-25-18-15-14-17-24(25)22(2)26(30)31-21-23(29)20-28/h11-12,14-15,17-18,22-23,27-29H,3-10,13,16,19-21H2,1-2H3.
What are the key properties of 2,3-dihydroxypropyl 2-[2-(tetradec-4-enylamino)phenyl]propanoate?
2,3-dihydroxypropyl 2-[2-(tetradec-4-enylamino)phenyl]propanoate has a molecular weight of 433.63 g/mol, XLogP of 5.58, 18 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl 2-[2-(tetradec-4-enylamino)phenyl]propanoate is sourced from PubChem (CID 70505986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).