[(Z)-octadec-9-enyl] 3-hydroxy-2-methoxypropanoate

C22H42O4 — CID 87759084

IUPAC[(Z)-octadec-9-enyl] 3-hydroxy-2-methoxypropanoate
SMILESCCCCCCCC/C=C\CCCCCCCCOC(=O)C(CO)OC
InChIInChI=1S/C22H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-22(24)21(20-23)25-2/h10-11,21,23H,3-9,12-20H2,1-2H3/b11-10-
InChIKeyMJKUWIFUIXPDRU-KHPPLWFESA-N
MW370.57 g/mol
LogP5.57
Rot. Bonds19

About [(Z)-octadec-9-enyl] 3-hydroxy-2-methoxypropanoate

[(Z)-octadec-9-enyl] 3-hydroxy-2-methoxypropanoate (PubChem CID 87759084) has the molecular formula C22H42O4 and a molecular weight of 370.57 g/mol. Its IUPAC name is [(Z)-octadec-9-enyl] 3-hydroxy-2-methoxypropanoate.

Molecular Properties

Compound Name[(Z)-octadec-9-enyl] 3-hydroxy-2-methoxypropanoate
PubChem CID87759084
Molecular FormulaC22H42O4
Molecular Weight370.57 g/mol
Exact Mass370.31
IUPAC Name[(Z)-octadec-9-enyl] 3-hydroxy-2-methoxypropanoate
SMILESCCCCCCCC/C=C\CCCCCCCCOC(=O)C(CO)OC
InChIInChI=1S/C22H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-22(24)21(20-23)25-2/h10-11,21,23H,3-9,12-20H2,1-2H3/b11-10-
InChIKeyMJKUWIFUIXPDRU-KHPPLWFESA-N
XLogP5.57
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.57
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-O-methyl 4-O-octadec-9-enyl 2,3-dihydroxybutanedioate
CID 173456836
bis[(E)-octadec-9-enyl] carbonate
CID 22342299
dodecyl (Z)-2-octyloctadec-9-enoate
CID 11192280
octyl (Z)-2-dodecyloctadec-9-enoate
CID 154635313
bis(octadec-9-enyl) 2-[1,4-bis(octadec-9-enoxy)-1,4-dioxobutan-2-yl]sulfanylbutanedioate
CID 71429152
hexadecyl 3-hydroxy-2-(octadec-9-enoxycarbonylamino)propanoate
CID 54498466
hexadec-8-enyl acetate
CID 538136
octadec-8-enyl acetate
CID 538134
[(Z)-icos-11-enyl] acetate
CID 11493805
[(Z)-pentadec-7-enyl] acetate
CID 102286743
lithium 1-[(Z)-octadec-9-enoxy]-1-oxopropan-2-olate
CID 23672264
tris(octadec-9-enyl) propane-1,2,3-tricarboxylate
CID 57200988

Frequently Asked Questions

What is the IUPAC name of [(Z)-octadec-9-enyl] 3-hydroxy-2-methoxypropanoate?
The IUPAC name of [(Z)-octadec-9-enyl] 3-hydroxy-2-methoxypropanoate (CID 87759084) is [(Z)-octadec-9-enyl] 3-hydroxy-2-methoxypropanoate.
What is the SMILES notation for [(Z)-octadec-9-enyl] 3-hydroxy-2-methoxypropanoate?
The canonical SMILES for [(Z)-octadec-9-enyl] 3-hydroxy-2-methoxypropanoate is CCCCCCCC/C=C\CCCCCCCCOC(=O)C(CO)OC.
What is the InChIKey of [(Z)-octadec-9-enyl] 3-hydroxy-2-methoxypropanoate?
The InChIKey is MJKUWIFUIXPDRU-KHPPLWFESA-N. The full InChI is InChI=1S/C22H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-22(24)21(20-23)25-2/h10-11,21,23H,3-9,12-20H2,1-2H3/b11-10-.
What are the key properties of [(Z)-octadec-9-enyl] 3-hydroxy-2-methoxypropanoate?
[(Z)-octadec-9-enyl] 3-hydroxy-2-methoxypropanoate has a molecular weight of 370.57 g/mol, XLogP of 5.57, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-octadec-9-enyl] 3-hydroxy-2-methoxypropanoate is sourced from PubChem (CID 87759084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).