methyl propanoate;octadecan-1-ol

C22H46O3 — CID 175193960

IUPACmethyl propanoate;octadecan-1-ol
SMILESCCC(=O)OC.CCCCCCCCCCCCCCCCCCO
InChIInChI=1S/C18H38O.C4H8O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-3-4(5)6-2/h19H,2-18H2,1H3;3H2,1-2H3
InChIKeyAAIIIMOYYRAGBK-UHFFFAOYSA-N
MW358.61 g/mol
LogP6.81
Rot. Bonds17

About methyl propanoate;octadecan-1-ol

methyl propanoate;octadecan-1-ol (PubChem CID 175193960) has the molecular formula C22H46O3 and a molecular weight of 358.61 g/mol. Its IUPAC name is methyl propanoate;octadecan-1-ol.

Molecular Properties

Compound Namemethyl propanoate;octadecan-1-ol
PubChem CID175193960
Molecular FormulaC22H46O3
Molecular Weight358.61 g/mol
Exact Mass358.34
IUPAC Namemethyl propanoate;octadecan-1-ol
SMILESCCC(=O)OC.CCCCCCCCCCCCCCCCCCO
InChIInChI=1S/C18H38O.C4H8O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-3-4(5)6-2/h19H,2-18H2,1H3;3H2,1-2H3
InChIKeyAAIIIMOYYRAGBK-UHFFFAOYSA-N
XLogP6.81
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.61
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxyethyl propanoate;pentan-1-ol
CID 174862419
octadecan-1-ol;propanoic acid
CID 158858583
CID 87773794
CID 87773794
methyl propanoate;dihydrochloride
CID 140968159
heptan-1-ol;nonan-1-ol
CID 160785033
decane-1,10-diol;heptan-1-ol;nonan-1-ol;pentan-1-ol;tridecan-1-ol
CID 159582596
nonadecakis(heptane);nonan-1-ol
CID 173279398
heptatriacontan-1-ol
CID 537071
undecan-1-ol
CID 122455065
hexan-1-ol;nonan-1-ol
CID 159104620
nonan-1-ol;tetradecan-1-ol
CID 174944242
hexan-1-ol;nonane
CID 175106830

Frequently Asked Questions

What is the IUPAC name of methyl propanoate;octadecan-1-ol?
The IUPAC name of methyl propanoate;octadecan-1-ol (CID 175193960) is methyl propanoate;octadecan-1-ol.
What is the SMILES notation for methyl propanoate;octadecan-1-ol?
The canonical SMILES for methyl propanoate;octadecan-1-ol is CCC(=O)OC.CCCCCCCCCCCCCCCCCCO.
What is the InChIKey of methyl propanoate;octadecan-1-ol?
The InChIKey is AAIIIMOYYRAGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38O.C4H8O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-3-4(5)6-2/h19H,2-18H2,1H3;3H2,1-2H3.
What are the key properties of methyl propanoate;octadecan-1-ol?
methyl propanoate;octadecan-1-ol has a molecular weight of 358.61 g/mol, XLogP of 6.81, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl propanoate;octadecan-1-ol is sourced from PubChem (CID 175193960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).