hexadecan-1-ol;(2S)-5-oxopyrrolidine-2-carboxylic acid

C21H41NO4 — CID 174998702

IUPAChexadecan-1-ol;(2S)-5-oxopyrrolidine-2-carboxylic acid
SMILESCCCCCCCCCCCCCCCCO.O=C1CC[C@@H](C(=O)O)N1
InChIInChI=1S/C16H34O.C5H7NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17;7-4-2-1-3(6-4)5(8)9/h17H,2-16H2,1H3;3H,1-2H2,(H,6,7)(H,8,9)/t;3-/m.0/s1
InChIKeyUOKRKNVKRSFMMU-HVDRVSQOSA-N
MW371.56 g/mol
LogP4.81
Rot. Bonds15

About hexadecan-1-ol;(2S)-5-oxopyrrolidine-2-carboxylic acid

hexadecan-1-ol;(2S)-5-oxopyrrolidine-2-carboxylic acid (PubChem CID 174998702) has the molecular formula C21H41NO4 and a molecular weight of 371.56 g/mol. Its IUPAC name is hexadecan-1-ol;(2S)-5-oxopyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Namehexadecan-1-ol;(2S)-5-oxopyrrolidine-2-carboxylic acid
PubChem CID174998702
Molecular FormulaC21H41NO4
Molecular Weight371.56 g/mol
Exact Mass371.30
IUPAC Namehexadecan-1-ol;(2S)-5-oxopyrrolidine-2-carboxylic acid
SMILESCCCCCCCCCCCCCCCCO.O=C1CC[C@@H](C(=O)O)N1
InChIInChI=1S/C16H34O.C5H7NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17;7-4-2-1-3(6-4)5(8)9/h17H,2-16H2,1H3;3H,1-2H2,(H,6,7)(H,8,9)/t;3-/m.0/s1
InChIKeyUOKRKNVKRSFMMU-HVDRVSQOSA-N
XLogP4.81
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.56
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

hexadecan-1-ol;5-oxopyrrolidine-2-carboxylic acid
CID 175097851
(2S,7S,12S)-5,10,15,20-tetraoxo-1,6,11,16-tetrazacycloicosane-2,7,12,17-tetracarboxylic acid
CID 177496276
(2S)-5-oxo(2,3,4,5-13C4,115N)azolidine-2-carboxylic acid
CID 76973407
5-oxopyrrolidine-2-carboxylic acid;dihydrate
CID 175519070
chromium;tris((2S)-5-oxopyrrolidine-2-carboxylic acid)
CID 170846266
2-aminoethanol;(Z)-octadec-9-enoic acid;(2S)-5-oxopyrrolidine-2-carboxylic acid;propane-1,2,3-triol
CID 175329729
tridecyl 5-oxopyrrolidine-2-carboxylate
CID 21282539
nonyl (2S)-5-oxopyrrolidine-2-carboxylate;octyl (2S)-5-oxopyrrolidine-2-carboxylate
CID 160824087
decyl (2S)-5-oxopyrrolidine-2-carboxylate
CID 22839298
undecyl (2S)-5-oxopyrrolidine-2-carboxylate
CID 22840771
heptyl (2S)-5-oxopyrrolidine-2-carboxylate
CID 22840773
octyl 5-oxopyrrolidine-2-carboxylate
CID 3861700

Frequently Asked Questions

What is the IUPAC name of hexadecan-1-ol;(2S)-5-oxopyrrolidine-2-carboxylic acid?
The IUPAC name of hexadecan-1-ol;(2S)-5-oxopyrrolidine-2-carboxylic acid (CID 174998702) is hexadecan-1-ol;(2S)-5-oxopyrrolidine-2-carboxylic acid.
What is the SMILES notation for hexadecan-1-ol;(2S)-5-oxopyrrolidine-2-carboxylic acid?
The canonical SMILES for hexadecan-1-ol;(2S)-5-oxopyrrolidine-2-carboxylic acid is CCCCCCCCCCCCCCCCO.O=C1CC[C@@H](C(=O)O)N1.
What is the InChIKey of hexadecan-1-ol;(2S)-5-oxopyrrolidine-2-carboxylic acid?
The InChIKey is UOKRKNVKRSFMMU-HVDRVSQOSA-N. The full InChI is InChI=1S/C16H34O.C5H7NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17;7-4-2-1-3(6-4)5(8)9/h17H,2-16H2,1H3;3H,1-2H2,(H,6,7)(H,8,9)/t;3-/m.0/s1.
What are the key properties of hexadecan-1-ol;(2S)-5-oxopyrrolidine-2-carboxylic acid?
hexadecan-1-ol;(2S)-5-oxopyrrolidine-2-carboxylic acid has a molecular weight of 371.56 g/mol, XLogP of 4.81, 15 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecan-1-ol;(2S)-5-oxopyrrolidine-2-carboxylic acid is sourced from PubChem (CID 174998702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).