3-(2,3-dihydroxypropylamino)pentacosan-4-one

C28H57NO3 — CID 87150229

IUPAC3-(2,3-dihydroxypropylamino)pentacosan-4-one
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)C(CC)NCC(O)CO
InChIInChI=1S/C28H57NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28(32)27(4-2)29-24-26(31)25-30/h26-27,29-31H,3-25H2,1-2H3
InChIKeyKTGXQNULDNHOSD-UHFFFAOYSA-N
MW455.77 g/mol
LogP7.10
Rot. Bonds26

About 3-(2,3-dihydroxypropylamino)pentacosan-4-one

3-(2,3-dihydroxypropylamino)pentacosan-4-one (PubChem CID 87150229) has the molecular formula C28H57NO3 and a molecular weight of 455.77 g/mol. Its IUPAC name is 3-(2,3-dihydroxypropylamino)pentacosan-4-one.

Molecular Properties

Compound Name3-(2,3-dihydroxypropylamino)pentacosan-4-one
PubChem CID87150229
Molecular FormulaC28H57NO3
Molecular Weight455.77 g/mol
Exact Mass455.43
IUPAC Name3-(2,3-dihydroxypropylamino)pentacosan-4-one
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)C(CC)NCC(O)CO
InChIInChI=1S/C28H57NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28(32)27(4-2)29-24-26(31)25-30/h26-27,29-31H,3-25H2,1-2H3
InChIKeyKTGXQNULDNHOSD-UHFFFAOYSA-N
XLogP7.10
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.77
LogP ≤ 57.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(chloroamino)tridecan-4-one
CID 87481365
N-(2,3-dihydroxypropyl)-2-hexyl-3-oxodecanamide
CID 11645877
propane-1,2,3-triol;tetradecanoic acid
CID 19606662
decanedioic acid;hexadecanoic acid;bis(propane-1,2,3-triol)
CID 175774423
docosanoic acid;hexakis(propane-1,2,3-triol)
CID 161031010
hexakis(propane-1,2,3-triol);tetrakis(tetradecanoic acid)
CID 161223190
nonakis(dodecanoic acid);heptakis(propane-1,2,3-triol)
CID 159219388
pentakis(octadecanoic acid);pentakis(propane-1,2,3-triol)
CID 161420599
dodecakis(octanoic acid);decakis(propane-1,2,3-triol)
CID 173131285
hexakis(dodecanoic acid);heptakis(propane-1,2,3-triol)
CID 160909633
tetrakis(decanoic acid);pentakis(propane-1,2,3-triol)
CID 159712204
tetrakis(dodecanoic acid);pentakis(propane-1,2,3-triol)
CID 162108815

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydroxypropylamino)pentacosan-4-one?
The IUPAC name of 3-(2,3-dihydroxypropylamino)pentacosan-4-one (CID 87150229) is 3-(2,3-dihydroxypropylamino)pentacosan-4-one.
What is the SMILES notation for 3-(2,3-dihydroxypropylamino)pentacosan-4-one?
The canonical SMILES for 3-(2,3-dihydroxypropylamino)pentacosan-4-one is CCCCCCCCCCCCCCCCCCCCCC(=O)C(CC)NCC(O)CO.
What is the InChIKey of 3-(2,3-dihydroxypropylamino)pentacosan-4-one?
The InChIKey is KTGXQNULDNHOSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H57NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28(32)27(4-2)29-24-26(31)25-30/h26-27,29-31H,3-25H2,1-2H3.
What are the key properties of 3-(2,3-dihydroxypropylamino)pentacosan-4-one?
3-(2,3-dihydroxypropylamino)pentacosan-4-one has a molecular weight of 455.77 g/mol, XLogP of 7.10, 26 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydroxypropylamino)pentacosan-4-one is sourced from PubChem (CID 87150229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).