sodium;2-hydroxypropanoic acid;octadecan-1-one

C21H41NaO4 — CID 87605930

IUPACsodium;2-hydroxypropanoic acid;octadecan-1-one
SMILESCC(O)C(=O)O.CCCCCCCCCCCCCCCCC[C-]=O.[Na+]
InChIInChI=1S/C18H35O.C3H6O3.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-2(4)3(5)6;/h2-17H2,1H3;2,4H,1H3,(H,5,6);/q-1;;+1
InChIKeyCYJABGDIZCPWFU-UHFFFAOYSA-N
MW380.55 g/mol
LogP2.81
Rot. Bonds17

About sodium;2-hydroxypropanoic acid;octadecan-1-one

sodium;2-hydroxypropanoic acid;octadecan-1-one (PubChem CID 87605930) has the molecular formula C21H41NaO4 and a molecular weight of 380.55 g/mol. Its IUPAC name is sodium;2-hydroxypropanoic acid;octadecan-1-one.

Molecular Properties

Compound Namesodium;2-hydroxypropanoic acid;octadecan-1-one
PubChem CID87605930
Molecular FormulaC21H41NaO4
Molecular Weight380.55 g/mol
Exact Mass380.29
IUPAC Namesodium;2-hydroxypropanoic acid;octadecan-1-one
SMILESCC(O)C(=O)O.CCCCCCCCCCCCCCCCC[C-]=O.[Na+]
InChIInChI=1S/C18H35O.C3H6O3.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-2(4)3(5)6;/h2-17H2,1H3;2,4H,1H3,(H,5,6);/q-1;;+1
InChIKeyCYJABGDIZCPWFU-UHFFFAOYSA-N
XLogP2.81
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.55
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

sodium;hexacosane-1,15-dione;2-hydroxypropanoic acid
CID 158179904
sodium;dodecan-1-one;propanoic acid
CID 174896137
sodium;(2S)-2-aminopentanedioic acid;octadecan-1-one
CID 89404884
decan-1-one;rhenium
CID 88777859
sodium;hexadecane;octadecan-1-one;sulfuric acid
CID 160734038
hexacosan-1-ol;2-hydroxypropanoic acid
CID 175494686
potassium;octadecan-1-one;hydroxide
CID 154614653
tridecan-1-one;zirconium(4+);trichloride
CID 159832602
decan-1-amine;2-hydroxypropanoic acid
CID 88700123
potassium;2-aminobutanedioic acid;hexan-1-one
CID 174919168
potassium;2-aminopentanedioic acid;hexadecan-1-one
CID 175194995
trisodium;2-aminobutanedioate;dodecan-1-one
CID 175191706

Frequently Asked Questions

What is the IUPAC name of sodium;2-hydroxypropanoic acid;octadecan-1-one?
The IUPAC name of sodium;2-hydroxypropanoic acid;octadecan-1-one (CID 87605930) is sodium;2-hydroxypropanoic acid;octadecan-1-one.
What is the SMILES notation for sodium;2-hydroxypropanoic acid;octadecan-1-one?
The canonical SMILES for sodium;2-hydroxypropanoic acid;octadecan-1-one is CC(O)C(=O)O.CCCCCCCCCCCCCCCCC[C-]=O.[Na+].
What is the InChIKey of sodium;2-hydroxypropanoic acid;octadecan-1-one?
The InChIKey is CYJABGDIZCPWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35O.C3H6O3.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-2(4)3(5)6;/h2-17H2,1H3;2,4H,1H3,(H,5,6);/q-1;;+1.
What are the key properties of sodium;2-hydroxypropanoic acid;octadecan-1-one?
sodium;2-hydroxypropanoic acid;octadecan-1-one has a molecular weight of 380.55 g/mol, XLogP of 2.81, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-hydroxypropanoic acid;octadecan-1-one is sourced from PubChem (CID 87605930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).