octadecan-1-ol;propanoic acid

C21H44O3 — CID 158858583

IUPACoctadecan-1-ol;propanoic acid
SMILESCCC(=O)O.CCCCCCCCCCCCCCCCCCO
InChIInChI=1S/C18H38O.C3H6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-2-3(4)5/h19H,2-18H2,1H3;2H2,1H3,(H,4,5)
InChIKeyJAJIVBQHFTVIEF-UHFFFAOYSA-N
MW344.58 g/mol
LogP6.72
Rot. Bonds17

About octadecan-1-ol;propanoic acid

octadecan-1-ol;propanoic acid (PubChem CID 158858583) has the molecular formula C21H44O3 and a molecular weight of 344.58 g/mol. Its IUPAC name is octadecan-1-ol;propanoic acid.

Molecular Properties

Compound Nameoctadecan-1-ol;propanoic acid
PubChem CID158858583
Molecular FormulaC21H44O3
Molecular Weight344.58 g/mol
Exact Mass344.33
IUPAC Nameoctadecan-1-ol;propanoic acid
SMILESCCC(=O)O.CCCCCCCCCCCCCCCCCCO
InChIInChI=1S/C18H38O.C3H6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-2-3(4)5/h19H,2-18H2,1H3;2H2,1H3,(H,4,5)
InChIKeyJAJIVBQHFTVIEF-UHFFFAOYSA-N
XLogP6.72
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.58
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

propanoic acid;tridecane-1,13-diol
CID 175109427
hexane-1,6-diol;propanoic acid
CID 87606628
decane;propanoic acid
CID 158826686
butanedioic acid;octadecan-1-ol
CID 174509049
azane;dodecane;propanoic acid
CID 173003652
heptanoic acid;bis(octadecan-1-ol);octanoic acid
CID 175488622
dodecanoic acid;hexadecan-1-ol;octadecane
CID 175592035
heptan-1-ol;2-iodoacetic acid
CID 175198935
dodecane-1,12-diol;dodecanoic acid
CID 87364102
2-bromoacetic acid;undecan-1-ol
CID 175205169
18-hydroxyoctadecanoic acid;octadecanoic acid
CID 87989364
carbamic acid;octan-1-ol
CID 175180386

Frequently Asked Questions

What is the IUPAC name of octadecan-1-ol;propanoic acid?
The IUPAC name of octadecan-1-ol;propanoic acid (CID 158858583) is octadecan-1-ol;propanoic acid.
What is the SMILES notation for octadecan-1-ol;propanoic acid?
The canonical SMILES for octadecan-1-ol;propanoic acid is CCC(=O)O.CCCCCCCCCCCCCCCCCCO.
What is the InChIKey of octadecan-1-ol;propanoic acid?
The InChIKey is JAJIVBQHFTVIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38O.C3H6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-2-3(4)5/h19H,2-18H2,1H3;2H2,1H3,(H,4,5).
What are the key properties of octadecan-1-ol;propanoic acid?
octadecan-1-ol;propanoic acid has a molecular weight of 344.58 g/mol, XLogP of 6.72, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octadecan-1-ol;propanoic acid is sourced from PubChem (CID 158858583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).