2-methoxypropyl octadec-9-enoate

C22H42O3 — CID 72660437

IUPAC2-methoxypropyl octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OCC(C)OC
InChIInChI=1S/C22H42O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(23)25-20-21(2)24-3/h11-12,21H,4-10,13-20H2,1-3H3
InChIKeyAJVHMJSVALHMLG-UHFFFAOYSA-N
MW354.58 g/mol
LogP6.60
Rot. Bonds18

About 2-methoxypropyl octadec-9-enoate

2-methoxypropyl octadec-9-enoate (PubChem CID 72660437) has the molecular formula C22H42O3 and a molecular weight of 354.58 g/mol. Its IUPAC name is 2-methoxypropyl octadec-9-enoate.

Molecular Properties

Compound Name2-methoxypropyl octadec-9-enoate
PubChem CID72660437
Molecular FormulaC22H42O3
Molecular Weight354.58 g/mol
Exact Mass354.31
IUPAC Name2-methoxypropyl octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OCC(C)OC
InChIInChI=1S/C22H42O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(23)25-20-21(2)24-3/h11-12,21H,4-10,13-20H2,1-3H3
InChIKeyAJVHMJSVALHMLG-UHFFFAOYSA-N
XLogP6.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.58
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropyl (E)-octadec-10-enoate
CID 21291237
1-hexadecanoyloxypropan-2-yl octadec-9-enoate
CID 75075362
2-[(E)-octadec-9-enoyl]oxypropyl (E)-octadec-9-enoate
CID 14692903
2-methylpropyl (Z)-octadec-9-enoate;octyl (Z)-octadec-9-enoate
CID 88516259
1-O-[(E)-dec-4-enyl] 10-O-(2-methylpropyl) decanedioate
CID 91742530
2-methylhexyl (Z)-octadec-9-enoate
CID 141301158
[2-hydroxy-3-[(Z)-icos-11-enoyl]oxypropyl] (Z)-icos-11-enoate
CID 131766684
(3-hexadecanoyloxy-2-hydroxypropyl) (E)-octadec-9-enoate
CID 5363257
[2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] octadecanoate
CID 24802520
[(2S)-2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-tetracos-15-enoate
CID 131801909
[3-[(Z)-hexadec-9-enoyl]oxy-2-hydroxypropyl] (Z)-octadec-9-enoate
CID 88832893
[(2R)-3-hexadecanoyloxy-2-hydroxypropyl] (Z)-docos-13-enoate
CID 131801742

Frequently Asked Questions

What is the IUPAC name of 2-methoxypropyl octadec-9-enoate?
The IUPAC name of 2-methoxypropyl octadec-9-enoate (CID 72660437) is 2-methoxypropyl octadec-9-enoate.
What is the SMILES notation for 2-methoxypropyl octadec-9-enoate?
The canonical SMILES for 2-methoxypropyl octadec-9-enoate is CCCCCCCCC=CCCCCCCCC(=O)OCC(C)OC.
What is the InChIKey of 2-methoxypropyl octadec-9-enoate?
The InChIKey is AJVHMJSVALHMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(23)25-20-21(2)24-3/h11-12,21H,4-10,13-20H2,1-3H3.
What are the key properties of 2-methoxypropyl octadec-9-enoate?
2-methoxypropyl octadec-9-enoate has a molecular weight of 354.58 g/mol, XLogP of 6.60, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxypropyl octadec-9-enoate is sourced from PubChem (CID 72660437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).