1-O-methyl 4-O-octadec-9-enyl 2,3-dihydroxybutanedioate

C23H42O6 — CID 173456836

IUPAC1-O-methyl 4-O-octadec-9-enyl 2,3-dihydroxybutanedioate
SMILESCCCCCCCCC=CCCCCCCCCOC(=O)C(O)C(O)C(=O)OC
InChIInChI=1S/C23H42O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29-23(27)21(25)20(24)22(26)28-2/h10-11,20-21,24-25H,3-9,12-19H2,1-2H3
InChIKeyOGBKNRWEIZOSEN-UHFFFAOYSA-N
MW414.58 g/mol
LogP4.46
Rot. Bonds19

About 1-O-methyl 4-O-octadec-9-enyl 2,3-dihydroxybutanedioate

1-O-methyl 4-O-octadec-9-enyl 2,3-dihydroxybutanedioate (PubChem CID 173456836) has the molecular formula C23H42O6 and a molecular weight of 414.58 g/mol. Its IUPAC name is 1-O-methyl 4-O-octadec-9-enyl 2,3-dihydroxybutanedioate.

Molecular Properties

Compound Name1-O-methyl 4-O-octadec-9-enyl 2,3-dihydroxybutanedioate
PubChem CID173456836
Molecular FormulaC23H42O6
Molecular Weight414.58 g/mol
Exact Mass414.30
IUPAC Name1-O-methyl 4-O-octadec-9-enyl 2,3-dihydroxybutanedioate
SMILESCCCCCCCCC=CCCCCCCCCOC(=O)C(O)C(O)C(=O)OC
InChIInChI=1S/C23H42O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29-23(27)21(25)20(24)22(26)28-2/h10-11,20-21,24-25H,3-9,12-19H2,1-2H3
InChIKeyOGBKNRWEIZOSEN-UHFFFAOYSA-N
XLogP4.46
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.58
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

sodium;hydride;1-O-methyl 4-O-[(Z)-octadec-9-enyl] 2,3-dihydroxybutanedioate
CID 173456832
didodecyl (2S,3S)-2,3-dihydroxybutanedioate
CID 95239962
dihexyl 2,3-dihydroxybutanedioate
CID 13021195
bis[(E)-octadec-9-enyl] carbonate
CID 22342299
dodecyl (Z)-2-octyloctadec-9-enoate
CID 11192280
octyl (Z)-2-dodecyloctadec-9-enoate
CID 154635313
propyl (Z)-2,3-dihydroxyoctadec-9-enoate
CID 141431961
(1-octadec-9-enoxy-1-oxopropan-2-yl) 2-hydroxypropanoate
CID 90964369
[(Z)-octadec-9-enyl] 3-hydroxy-2-methoxypropanoate
CID 87759084
methyl (9Z,12Z)-2-hydroxyoctadeca-9,12-dienoate
CID 20839371
[(Z)-icos-11-enyl] acetate
CID 11493805
[(Z)-pentadec-7-enyl] acetate
CID 102286743

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 4-O-octadec-9-enyl 2,3-dihydroxybutanedioate?
The IUPAC name of 1-O-methyl 4-O-octadec-9-enyl 2,3-dihydroxybutanedioate (CID 173456836) is 1-O-methyl 4-O-octadec-9-enyl 2,3-dihydroxybutanedioate.
What is the SMILES notation for 1-O-methyl 4-O-octadec-9-enyl 2,3-dihydroxybutanedioate?
The canonical SMILES for 1-O-methyl 4-O-octadec-9-enyl 2,3-dihydroxybutanedioate is CCCCCCCCC=CCCCCCCCCOC(=O)C(O)C(O)C(=O)OC.
What is the InChIKey of 1-O-methyl 4-O-octadec-9-enyl 2,3-dihydroxybutanedioate?
The InChIKey is OGBKNRWEIZOSEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29-23(27)21(25)20(24)22(26)28-2/h10-11,20-21,24-25H,3-9,12-19H2,1-2H3.
What are the key properties of 1-O-methyl 4-O-octadec-9-enyl 2,3-dihydroxybutanedioate?
1-O-methyl 4-O-octadec-9-enyl 2,3-dihydroxybutanedioate has a molecular weight of 414.58 g/mol, XLogP of 4.46, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 4-O-octadec-9-enyl 2,3-dihydroxybutanedioate is sourced from PubChem (CID 173456836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).