(2S)-3-[(Z,2R)-2-methoxyheptadec-4-enoxy]propane-1,2-diol

C21H42O4 — CID 137323849

IUPAC(2S)-3-[(Z,2R)-2-methoxyheptadec-4-enoxy]propane-1,2-diol
SMILESCCCCCCCCCCCC/C=C\C[C@H](COC[C@@H](O)CO)OC
InChIInChI=1S/C21H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(24-2)19-25-18-20(23)17-22/h14-15,20-23H,3-13,16-19H2,1-2H3/b15-14-/t20-,21+/m0/s1
InChIKeyXAKCTRVQNFAAJR-BDNPHABPSA-N
MW358.56 g/mol
LogP4.63
Rot. Bonds19

About (2S)-3-[(Z,2R)-2-methoxyheptadec-4-enoxy]propane-1,2-diol

(2S)-3-[(Z,2R)-2-methoxyheptadec-4-enoxy]propane-1,2-diol (PubChem CID 137323849) has the molecular formula C21H42O4 and a molecular weight of 358.56 g/mol. Its IUPAC name is (2S)-3-[(Z,2R)-2-methoxyheptadec-4-enoxy]propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-[(Z,2R)-2-methoxyheptadec-4-enoxy]propane-1,2-diol
PubChem CID137323849
Molecular FormulaC21H42O4
Molecular Weight358.56 g/mol
Exact Mass358.31
IUPAC Name(2S)-3-[(Z,2R)-2-methoxyheptadec-4-enoxy]propane-1,2-diol
SMILESCCCCCCCCCCCC/C=C\C[C@H](COC[C@@H](O)CO)OC
InChIInChI=1S/C21H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(24-2)19-25-18-20(23)17-22/h14-15,20-23H,3-13,16-19H2,1-2H3/b15-14-/t20-,21+/m0/s1
InChIKeyXAKCTRVQNFAAJR-BDNPHABPSA-N
XLogP4.63
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.56
LogP ≤ 54.63
H-Bond Donors ≤ 52
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

3-[(E)-octadec-11-enoxy]propane-1,2-diol
CID 50987897
(2S)-3-[(Z)-icos-9-enoxy]propane-1,2-diol
CID 101143228
3-[(E)-hexadec-7-enoxy]propane-1,2-diol
CID 10470922
(2R)-3-[(E)-octadec-2-enoxy]propane-1,2-diol
CID 178047606
(2R)-3-[(2S)-2-methoxyhexadecoxy]propane-1,2-diol
CID 11057128
3-methoxytetradec-5-ene
CID 175147836
(E)-dec-4-ene-1,2-diol
CID 13288576
[1-(2,3-dihydroxypropoxy)-3-hydroxypropan-2-yl] octadec-9-enoate
CID 91034799
3-[(E)-dec-5-enoxy]propane-1,2-diol
CID 101275410
3-[(E)-dec-6-enoxy]propane-1,2-diol
CID 101275411
[(2R)-3-[(2S)-3-[(2S)-2,3-dihydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl] (Z)-octadec-9-enoate
CID 99937659
3-[(10Z,13Z)-octadeca-10,13-dienoxy]propane-1,2-diol
CID 126713587

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(Z,2R)-2-methoxyheptadec-4-enoxy]propane-1,2-diol?
The IUPAC name of (2S)-3-[(Z,2R)-2-methoxyheptadec-4-enoxy]propane-1,2-diol (CID 137323849) is (2S)-3-[(Z,2R)-2-methoxyheptadec-4-enoxy]propane-1,2-diol.
What is the SMILES notation for (2S)-3-[(Z,2R)-2-methoxyheptadec-4-enoxy]propane-1,2-diol?
The canonical SMILES for (2S)-3-[(Z,2R)-2-methoxyheptadec-4-enoxy]propane-1,2-diol is CCCCCCCCCCCC/C=C\C[C@H](COC[C@@H](O)CO)OC.
What is the InChIKey of (2S)-3-[(Z,2R)-2-methoxyheptadec-4-enoxy]propane-1,2-diol?
The InChIKey is XAKCTRVQNFAAJR-BDNPHABPSA-N. The full InChI is InChI=1S/C21H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(24-2)19-25-18-20(23)17-22/h14-15,20-23H,3-13,16-19H2,1-2H3/b15-14-/t20-,21+/m0/s1.
What are the key properties of (2S)-3-[(Z,2R)-2-methoxyheptadec-4-enoxy]propane-1,2-diol?
(2S)-3-[(Z,2R)-2-methoxyheptadec-4-enoxy]propane-1,2-diol has a molecular weight of 358.56 g/mol, XLogP of 4.63, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(Z,2R)-2-methoxyheptadec-4-enoxy]propane-1,2-diol is sourced from PubChem (CID 137323849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).