1-methoxypropyl octadecanoate

C22H44O3 — CID 20514350

IUPAC1-methoxypropyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(CC)OC
InChIInChI=1S/C22H44O3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(23)25-22(5-2)24-3/h22H,4-20H2,1-3H3
InChIKeyHTUGLJLRMGIZGX-UHFFFAOYSA-N
MW356.59 g/mol
LogP7.17
Rot. Bonds19

About 1-methoxypropyl octadecanoate

1-methoxypropyl octadecanoate (PubChem CID 20514350) has the molecular formula C22H44O3 and a molecular weight of 356.59 g/mol. Its IUPAC name is 1-methoxypropyl octadecanoate.

Molecular Properties

Compound Name1-methoxypropyl octadecanoate
PubChem CID20514350
Molecular FormulaC22H44O3
Molecular Weight356.59 g/mol
Exact Mass356.33
IUPAC Name1-methoxypropyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(CC)OC
InChIInChI=1S/C22H44O3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(23)25-22(5-2)24-3/h22H,4-20H2,1-3H3
InChIKeyHTUGLJLRMGIZGX-UHFFFAOYSA-N
XLogP7.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.59
LogP ≤ 57.17
H-Bond Donors ≤ 50
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

1-pentadecanoyloxyoctyl pentadecanoate
CID 140629767
1-icosanoyloxydodecyl icosanoate
CID 121388091
1-octadecanoyloxyoctyl octadecanoate
CID 140629653
1-tridecanoyloxyoctyl tridecanoate
CID 121387970
1-icosanoyloxyoctyl icosanoate
CID 140629763
1-dodecanoyloxyoctyl dodecanoate
CID 140629725
1-propan-2-yloxypropyl hexadecanoate
CID 20514421
1-decanoyloxybutyl decanoate
CID 141030652
bis(1-butoxypropyl) dodecanedioate
CID 87198216
1-methoxyethyl hexadecanoate
CID 20514386
tetradecan-3-yl heptanoate
CID 146681550
dodecan-3-yl pentadecanoate
CID 54131907

Frequently Asked Questions

What is the IUPAC name of 1-methoxypropyl octadecanoate?
The IUPAC name of 1-methoxypropyl octadecanoate (CID 20514350) is 1-methoxypropyl octadecanoate.
What is the SMILES notation for 1-methoxypropyl octadecanoate?
The canonical SMILES for 1-methoxypropyl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC(CC)OC.
What is the InChIKey of 1-methoxypropyl octadecanoate?
The InChIKey is HTUGLJLRMGIZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(23)25-22(5-2)24-3/h22H,4-20H2,1-3H3.
What are the key properties of 1-methoxypropyl octadecanoate?
1-methoxypropyl octadecanoate has a molecular weight of 356.59 g/mol, XLogP of 7.17, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxypropyl octadecanoate is sourced from PubChem (CID 20514350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).