1-[1-(1-dodecoxypropan-2-yloxy)propan-2-yl]-5-oxopyrrolidine-3-carboxylic acid

C23H43NO5 — CID 66974040

IUPAC1-[1-(1-dodecoxypropan-2-yloxy)propan-2-yl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCCCCCCCCCCCCOCC(C)OCC(C)N1CC(C(=O)O)CC1=O
InChIInChI=1S/C23H43NO5/c1-4-5-6-7-8-9-10-11-12-13-14-28-18-20(3)29-17-19(2)24-16-21(23(26)27)15-22(24)25/h19-21H,4-18H2,1-3H3,(H,26,27)
InChIKeyHRRKVVRHCFVMPG-UHFFFAOYSA-N
MW413.60 g/mol
LogP4.65
Rot. Bonds18

About 1-[1-(1-dodecoxypropan-2-yloxy)propan-2-yl]-5-oxopyrrolidine-3-carboxylic acid

1-[1-(1-dodecoxypropan-2-yloxy)propan-2-yl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 66974040) has the molecular formula C23H43NO5 and a molecular weight of 413.60 g/mol. Its IUPAC name is 1-[1-(1-dodecoxypropan-2-yloxy)propan-2-yl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(1-dodecoxypropan-2-yloxy)propan-2-yl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID66974040
Molecular FormulaC23H43NO5
Molecular Weight413.60 g/mol
Exact Mass413.31
IUPAC Name1-[1-(1-dodecoxypropan-2-yloxy)propan-2-yl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCCCCCCCCCCCCOCC(C)OCC(C)N1CC(C(=O)O)CC1=O
InChIInChI=1S/C23H43NO5/c1-4-5-6-7-8-9-10-11-12-13-14-28-18-20(3)29-17-19(2)24-16-21(23(26)27)15-22(24)25/h19-21H,4-18H2,1-3H3,(H,26,27)
InChIKeyHRRKVVRHCFVMPG-UHFFFAOYSA-N
XLogP4.65
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.60
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-N,N-dibutyl-1-[(2R)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 9365192
(3R)-1-[(2S)-1-methoxypropan-2-yl]-5-oxo-N-[(2S)-pentan-2-yl]pyrrolidine-3-carboxamide
CID 9365235
1-(1-hexoxypropan-2-yloxy)propan-2-ol
CID 22182175
2-methyl-1-(1-octoxypropan-2-yloxy)decane
CID 23399371
1-[1-[1-[1-(1-hexoxypropan-2-yloxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]decane
CID 150016958
1-[2-(2-decoxypropoxy)propoxy]decane
CID 19693399
(3S)-1-[(2S)-1-methoxypropan-2-yl]-5-oxo-N-(5-pentyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
CID 9373414
2-[1-(1-decoxypropan-2-yloxy)propan-2-ylamino]acetic acid
CID 71410059
(3R)-1-hexyl-5-oxopyrrolidine-3-carboxylic acid
CID 7144531
1-decyl-5-oxopyrrolidine-3-carboxylic acid
CID 3023563
1-(2-hexoxypropoxy)hexane
CID 71353992
1-(1-tetradecoxypropan-2-yloxy)propan-2-yl propanoate
CID 121494098

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-dodecoxypropan-2-yloxy)propan-2-yl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[1-(1-dodecoxypropan-2-yloxy)propan-2-yl]-5-oxopyrrolidine-3-carboxylic acid (CID 66974040) is 1-[1-(1-dodecoxypropan-2-yloxy)propan-2-yl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(1-dodecoxypropan-2-yloxy)propan-2-yl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(1-dodecoxypropan-2-yloxy)propan-2-yl]-5-oxopyrrolidine-3-carboxylic acid is CCCCCCCCCCCCOCC(C)OCC(C)N1CC(C(=O)O)CC1=O.
What is the InChIKey of 1-[1-(1-dodecoxypropan-2-yloxy)propan-2-yl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is HRRKVVRHCFVMPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H43NO5/c1-4-5-6-7-8-9-10-11-12-13-14-28-18-20(3)29-17-19(2)24-16-21(23(26)27)15-22(24)25/h19-21H,4-18H2,1-3H3,(H,26,27).
What are the key properties of 1-[1-(1-dodecoxypropan-2-yloxy)propan-2-yl]-5-oxopyrrolidine-3-carboxylic acid?
1-[1-(1-dodecoxypropan-2-yloxy)propan-2-yl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 413.60 g/mol, XLogP of 4.65, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-dodecoxypropan-2-yloxy)propan-2-yl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 66974040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).