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

C20H40O4 — CID 137323841

IUPAC(2S)-3-[(Z)-2-methoxyhexadec-4-enoxy]propane-1,2-diol
SMILESCCCCCCCCCCC/C=C\CC(COC[C@@H](O)CO)OC
InChIInChI=1S/C20H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20(23-2)18-24-17-19(22)16-21/h13-14,19-22H,3-12,15-18H2,1-2H3/b14-13-/t19-,20?/m0/s1
InChIKeyVFDINTHTYMZZND-LGDHRSLRSA-N
MW344.54 g/mol
LogP4.24
Rot. Bonds18

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

(2S)-3-[(Z)-2-methoxyhexadec-4-enoxy]propane-1,2-diol (PubChem CID 137323841) has the molecular formula C20H40O4 and a molecular weight of 344.54 g/mol. Its IUPAC name is (2S)-3-[(Z)-2-methoxyhexadec-4-enoxy]propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-[(Z)-2-methoxyhexadec-4-enoxy]propane-1,2-diol
PubChem CID137323841
Molecular FormulaC20H40O4
Molecular Weight344.54 g/mol
Exact Mass344.29
IUPAC Name(2S)-3-[(Z)-2-methoxyhexadec-4-enoxy]propane-1,2-diol
SMILESCCCCCCCCCCC/C=C\CC(COC[C@@H](O)CO)OC
InChIInChI=1S/C20H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20(23-2)18-24-17-19(22)16-21/h13-14,19-22H,3-12,15-18H2,1-2H3/b14-13-/t19-,20?/m0/s1
InChIKeyVFDINTHTYMZZND-LGDHRSLRSA-N
XLogP4.24
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.54
LogP ≤ 54.24
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

Selachyl alcohol
CID 5282282
Noladin Ether
CID 6483057
Diglycerol, monoether with 9-octadecen-1-ol
CID 6437995
3-[((8Z,11Z,14Z)-Icosa-5,8,11,14-tetraenyl)oxy]-propane-1,2-diol
CID 44243138
2-O-(9-Octadecenyl)glycerol
CID 10783536
1-O-(9Z-octadecenyl)-sn-glycerol
CID 53242580
2-[((Z)-Docos-13-enyl)oxy]-propane-1,3-diol
CID 44360582
2-[((Z)-Octadeca-9,12-dienyl)oxy]-propane-1,3-diol
CID 44360595
3-[(E)-octadec-9-enoxy]propane-1,2-diol
CID 5351510
(Z,2R,3S,4S)-tetracos-5-ene-1,2,3,4-tetrol
CID 154495931
(Z,2R,3S,4R)-tricos-5-ene-1,2,3,4-tetrol
CID 154495932
(Z)-3-(2-Hydroxy-3-(9-octadecenyloxy)propoxy)propane-1,2-diol
CID 6437773

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(Z)-2-methoxyhexadec-4-enoxy]propane-1,2-diol?
The IUPAC name of (2S)-3-[(Z)-2-methoxyhexadec-4-enoxy]propane-1,2-diol (CID 137323841) is (2S)-3-[(Z)-2-methoxyhexadec-4-enoxy]propane-1,2-diol.
What is the SMILES notation for (2S)-3-[(Z)-2-methoxyhexadec-4-enoxy]propane-1,2-diol?
The canonical SMILES for (2S)-3-[(Z)-2-methoxyhexadec-4-enoxy]propane-1,2-diol is CCCCCCCCCCC/C=C\CC(COC[C@@H](O)CO)OC.
What is the InChIKey of (2S)-3-[(Z)-2-methoxyhexadec-4-enoxy]propane-1,2-diol?
The InChIKey is VFDINTHTYMZZND-LGDHRSLRSA-N. The full InChI is InChI=1S/C20H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20(23-2)18-24-17-19(22)16-21/h13-14,19-22H,3-12,15-18H2,1-2H3/b14-13-/t19-,20?/m0/s1.
What are the key properties of (2S)-3-[(Z)-2-methoxyhexadec-4-enoxy]propane-1,2-diol?
(2S)-3-[(Z)-2-methoxyhexadec-4-enoxy]propane-1,2-diol has a molecular weight of 344.54 g/mol, XLogP of 4.24, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(Z)-2-methoxyhexadec-4-enoxy]propane-1,2-diol is sourced from PubChem (CID 137323841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).