1-methoxypropan-2-yl icosanoate

C24H48O3 — CID 91752077

IUPAC1-methoxypropan-2-yl icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC(C)COC
InChIInChI=1S/C24H48O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(25)27-23(2)22-26-3/h23H,4-22H2,1-3H3
InChIKeyTXIOTWVFYBBLSJ-UHFFFAOYSA-N
MW384.65 g/mol
LogP7.61
Rot. Bonds21

About 1-methoxypropan-2-yl icosanoate

1-methoxypropan-2-yl icosanoate (PubChem CID 91752077) has the molecular formula C24H48O3 and a molecular weight of 384.65 g/mol. Its IUPAC name is 1-methoxypropan-2-yl icosanoate.

Molecular Properties

Compound Name1-methoxypropan-2-yl icosanoate
PubChem CID91752077
Molecular FormulaC24H48O3
Molecular Weight384.65 g/mol
Exact Mass384.36
IUPAC Name1-methoxypropan-2-yl icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC(C)COC
InChIInChI=1S/C24H48O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(25)27-23(2)22-26-3/h23H,4-22H2,1-3H3
InChIKeyTXIOTWVFYBBLSJ-UHFFFAOYSA-N
XLogP7.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.65
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1-methoxypropan-2-yloxy)propan-2-yl nonanoate
CID 91732580
1-propoxypropan-2-yl nonanoate
CID 91699050
2-dodecanoyloxypropyl pentadecanoate
CID 74829220
[(2R)-2-octanoyloxypropyl] octanoate
CID 73416129
[(2R)-2-tetradecanoyloxypropyl] tetradecanoate
CID 99119157
2-pentadecanoyloxypropyl pentadecanoate
CID 13161518
2-nonadecanoyloxypropyl nonadecanoate
CID 13161520
4-hexadecanoyloxypentan-2-yl octadecanoate
CID 86056824
[(2S)-2-butanoyloxypropyl] hexadecanoate
CID 138105943
1-acetyloxypropan-2-yl decanoate
CID 150997925
[(2S)-1-propanoyloxypropan-2-yl] decanoate
CID 138105947
heptadecan-2-yl tetradecanoate
CID 54293612

Frequently Asked Questions

What is the IUPAC name of 1-methoxypropan-2-yl icosanoate?
The IUPAC name of 1-methoxypropan-2-yl icosanoate (CID 91752077) is 1-methoxypropan-2-yl icosanoate.
What is the SMILES notation for 1-methoxypropan-2-yl icosanoate?
The canonical SMILES for 1-methoxypropan-2-yl icosanoate is CCCCCCCCCCCCCCCCCCCC(=O)OC(C)COC.
What is the InChIKey of 1-methoxypropan-2-yl icosanoate?
The InChIKey is TXIOTWVFYBBLSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H48O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(25)27-23(2)22-26-3/h23H,4-22H2,1-3H3.
What are the key properties of 1-methoxypropan-2-yl icosanoate?
1-methoxypropan-2-yl icosanoate has a molecular weight of 384.65 g/mol, XLogP of 7.61, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxypropan-2-yl icosanoate is sourced from PubChem (CID 91752077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).