1-methoxypropan-2-ol;octyl hexadecanoate

C28H58O4 — CID 88643286

IUPAC1-methoxypropan-2-ol;octyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCCCCCCCC.COCC(C)O
InChIInChI=1S/C24H48O2.C4H10O2/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-22-24(25)26-23-21-19-10-8-6-4-2;1-4(5)3-6-2/h3-23H2,1-2H3;4-5H,3H2,1-2H3
InChIKeyHXIBQEIBQGDABA-UHFFFAOYSA-N
MW458.77 g/mol
LogP8.39
Rot. Bonds23

About 1-methoxypropan-2-ol;octyl hexadecanoate

1-methoxypropan-2-ol;octyl hexadecanoate (PubChem CID 88643286) has the molecular formula C28H58O4 and a molecular weight of 458.77 g/mol. Its IUPAC name is 1-methoxypropan-2-ol;octyl hexadecanoate.

Molecular Properties

Compound Name1-methoxypropan-2-ol;octyl hexadecanoate
PubChem CID88643286
Molecular FormulaC28H58O4
Molecular Weight458.77 g/mol
Exact Mass458.43
IUPAC Name1-methoxypropan-2-ol;octyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCCCCCCCC.COCC(C)O
InChIInChI=1S/C24H48O2.C4H10O2/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-22-24(25)26-23-21-19-10-8-6-4-2;1-4(5)3-6-2/h3-23H2,1-2H3;4-5H,3H2,1-2H3
InChIKeyHXIBQEIBQGDABA-UHFFFAOYSA-N
XLogP8.39
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.77
LogP ≤ 58.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxypropyl tricosanoate
CID 102118698
[(2R)-2-hydroxypropyl] dodecanoate
CID 73416019
10-O-(2-methoxyethyl) 1-O-octadecyl decanedioate
CID 91738078
heptyl 6-methoxyhexanoate
CID 134561585
10-O-octyl 1-O-pentyl decanedioate
CID 91729267
nonyl hexanoate
CID 576021
hexadecyl hexadecanoate;hexadecyl tetradecanoate;octadecyl tetradecanoate;tetradecyl hexadecanoate;tetradecyl tetradecanoate
CID 173164722
octadecyl hexadecanoate;octadecyl octadecanoate
CID 158008402
octacosyl tetracosanoate
CID 5320253
nonadecyl hexatriacontanoate
CID 168953130
tridecyl icosanoate
CID 54511653
dioctyl pentadecanedioate
CID 87116473

Frequently Asked Questions

What is the IUPAC name of 1-methoxypropan-2-ol;octyl hexadecanoate?
The IUPAC name of 1-methoxypropan-2-ol;octyl hexadecanoate (CID 88643286) is 1-methoxypropan-2-ol;octyl hexadecanoate.
What is the SMILES notation for 1-methoxypropan-2-ol;octyl hexadecanoate?
The canonical SMILES for 1-methoxypropan-2-ol;octyl hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCCCCCCCC.COCC(C)O.
What is the InChIKey of 1-methoxypropan-2-ol;octyl hexadecanoate?
The InChIKey is HXIBQEIBQGDABA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H48O2.C4H10O2/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-22-24(25)26-23-21-19-10-8-6-4-2;1-4(5)3-6-2/h3-23H2,1-2H3;4-5H,3H2,1-2H3.
What are the key properties of 1-methoxypropan-2-ol;octyl hexadecanoate?
1-methoxypropan-2-ol;octyl hexadecanoate has a molecular weight of 458.77 g/mol, XLogP of 8.39, 23 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxypropan-2-ol;octyl hexadecanoate is sourced from PubChem (CID 88643286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).