1-ethoxypropan-1-ol;octadecanoic acid

C23H48O4 — CID 174469782

IUPAC1-ethoxypropan-1-ol;octadecanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)O.CCOC(O)CC
InChIInChI=1S/C18H36O2.C5H12O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3-5(6)7-4-2/h2-17H2,1H3,(H,19,20);5-6H,3-4H2,1-2H3
InChIKeyNSEXRHQGBIUKEL-UHFFFAOYSA-N
MW388.63 g/mol
LogP7.08
Rot. Bonds19

About 1-ethoxypropan-1-ol;octadecanoic acid

1-ethoxypropan-1-ol;octadecanoic acid (PubChem CID 174469782) has the molecular formula C23H48O4 and a molecular weight of 388.63 g/mol. Its IUPAC name is 1-ethoxypropan-1-ol;octadecanoic acid.

Molecular Properties

Compound Name1-ethoxypropan-1-ol;octadecanoic acid
PubChem CID174469782
Molecular FormulaC23H48O4
Molecular Weight388.63 g/mol
Exact Mass388.36
IUPAC Name1-ethoxypropan-1-ol;octadecanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)O.CCOC(O)CC
InChIInChI=1S/C18H36O2.C5H12O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3-5(6)7-4-2/h2-17H2,1H3,(H,19,20);5-6H,3-4H2,1-2H3
InChIKeyNSEXRHQGBIUKEL-UHFFFAOYSA-N
XLogP7.08
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.63
LogP ≤ 57.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

octadecanoic acid;propane-1,1-diol
CID 87098622
henicosane;tetracontanoic acid
CID 175935348
henicosane;tricosanoic acid
CID 175935357
decanoic acid;tetradecanoic acid
CID 87611521
decanoic acid;dodecanoic acid;hexadecanoic acid;octanoic acid;tetradecanoic acid
CID 159524024
decanoic acid;bis(dodecanoic acid)
CID 88765096
bis(hexanedioic acid);bis(tridecane)
CID 173306988
decanedioic acid;nonane
CID 25154161
decanoic acid
CID 158633075
decanoic acid;hexanedioic acid
CID 87189912
dodecanoic acid
CID 158187269
CID 131882435
CID 131882435

Frequently Asked Questions

What is the IUPAC name of 1-ethoxypropan-1-ol;octadecanoic acid?
The IUPAC name of 1-ethoxypropan-1-ol;octadecanoic acid (CID 174469782) is 1-ethoxypropan-1-ol;octadecanoic acid.
What is the SMILES notation for 1-ethoxypropan-1-ol;octadecanoic acid?
The canonical SMILES for 1-ethoxypropan-1-ol;octadecanoic acid is CCCCCCCCCCCCCCCCCC(=O)O.CCOC(O)CC.
What is the InChIKey of 1-ethoxypropan-1-ol;octadecanoic acid?
The InChIKey is NSEXRHQGBIUKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2.C5H12O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3-5(6)7-4-2/h2-17H2,1H3,(H,19,20);5-6H,3-4H2,1-2H3.
What are the key properties of 1-ethoxypropan-1-ol;octadecanoic acid?
1-ethoxypropan-1-ol;octadecanoic acid has a molecular weight of 388.63 g/mol, XLogP of 7.08, 19 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxypropan-1-ol;octadecanoic acid is sourced from PubChem (CID 174469782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).