3-[(E)-6-hydroxyhexadec-4-enoxy]propane-1,2-diol

C19H38O4 — CID 139292023

IUPAC3-[(E)-6-hydroxyhexadec-4-enoxy]propane-1,2-diol
SMILESCCCCCCCCCCC(O)/C=C/CCCOCC(O)CO
InChIInChI=1S/C19H38O4/c1-2-3-4-5-6-7-8-10-13-18(21)14-11-9-12-15-23-17-19(22)16-20/h11,14,18-22H,2-10,12-13,15-17H2,1H3/b14-11+
InChIKeyQDKBEJZVRCVOPZ-SDNWHVSQSA-N
MW330.51 g/mol
LogP3.58
Rot. Bonds17

About 3-[(E)-6-hydroxyhexadec-4-enoxy]propane-1,2-diol

3-[(E)-6-hydroxyhexadec-4-enoxy]propane-1,2-diol (PubChem CID 139292023) has the molecular formula C19H38O4 and a molecular weight of 330.51 g/mol. Its IUPAC name is 3-[(E)-6-hydroxyhexadec-4-enoxy]propane-1,2-diol.

Molecular Properties

Compound Name3-[(E)-6-hydroxyhexadec-4-enoxy]propane-1,2-diol
PubChem CID139292023
Molecular FormulaC19H38O4
Molecular Weight330.51 g/mol
Exact Mass330.28
IUPAC Name3-[(E)-6-hydroxyhexadec-4-enoxy]propane-1,2-diol
SMILESCCCCCCCCCCC(O)/C=C/CCCOCC(O)CO
InChIInChI=1S/C19H38O4/c1-2-3-4-5-6-7-8-10-13-18(21)14-11-9-12-15-23-17-19(22)16-20/h11,14,18-22H,2-10,12-13,15-17H2,1H3/b14-11+
InChIKeyQDKBEJZVRCVOPZ-SDNWHVSQSA-N
XLogP3.58
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.51
LogP ≤ 53.58
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-6-hydroxyhexadec-4-enoxy]propane-1,2-diol?
The IUPAC name of 3-[(E)-6-hydroxyhexadec-4-enoxy]propane-1,2-diol (CID 139292023) is 3-[(E)-6-hydroxyhexadec-4-enoxy]propane-1,2-diol.
What is the SMILES notation for 3-[(E)-6-hydroxyhexadec-4-enoxy]propane-1,2-diol?
The canonical SMILES for 3-[(E)-6-hydroxyhexadec-4-enoxy]propane-1,2-diol is CCCCCCCCCCC(O)/C=C/CCCOCC(O)CO.
What is the InChIKey of 3-[(E)-6-hydroxyhexadec-4-enoxy]propane-1,2-diol?
The InChIKey is QDKBEJZVRCVOPZ-SDNWHVSQSA-N. The full InChI is InChI=1S/C19H38O4/c1-2-3-4-5-6-7-8-10-13-18(21)14-11-9-12-15-23-17-19(22)16-20/h11,14,18-22H,2-10,12-13,15-17H2,1H3/b14-11+.
What are the key properties of 3-[(E)-6-hydroxyhexadec-4-enoxy]propane-1,2-diol?
3-[(E)-6-hydroxyhexadec-4-enoxy]propane-1,2-diol has a molecular weight of 330.51 g/mol, XLogP of 3.58, 17 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-6-hydroxyhexadec-4-enoxy]propane-1,2-diol is sourced from PubChem (CID 139292023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).