2-[(Z)-octadec-9-enoxy]propane-1,3-diol;hydrate

C21H44O4 — CID 88725993

IUPAC2-[(Z)-octadec-9-enoxy]propane-1,3-diol;hydrate
SMILESCCCCCCCC/C=C\CCCCCCCCOC(CO)CO.O
InChIInChI=1S/C21H42O3.H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-21(19-22)20-23;/h9-10,21-23H,2-8,11-20H2,1H3;1H2/b10-9-;
InChIKeyKIDQKQAXEYWGOF-KVVVOXFISA-N
MW360.58 g/mol
LogP4.57
Rot. Bonds19

About 2-[(Z)-octadec-9-enoxy]propane-1,3-diol;hydrate

2-[(Z)-octadec-9-enoxy]propane-1,3-diol;hydrate (PubChem CID 88725993) has the molecular formula C21H44O4 and a molecular weight of 360.58 g/mol. Its IUPAC name is 2-[(Z)-octadec-9-enoxy]propane-1,3-diol;hydrate.

Molecular Properties

Compound Name2-[(Z)-octadec-9-enoxy]propane-1,3-diol;hydrate
PubChem CID88725993
Molecular FormulaC21H44O4
Molecular Weight360.58 g/mol
Exact Mass360.32
IUPAC Name2-[(Z)-octadec-9-enoxy]propane-1,3-diol;hydrate
SMILESCCCCCCCC/C=C\CCCCCCCCOC(CO)CO.O
InChIInChI=1S/C21H42O3.H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-21(19-22)20-23;/h9-10,21-23H,2-8,11-20H2,1H3;1H2/b10-9-;
InChIKeyKIDQKQAXEYWGOF-KVVVOXFISA-N
XLogP4.57
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.58
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-hexadecoxypropane-1,3-diol
CID 12924931
1-octadec-9-enoxyethane-1,2-diol
CID 173099928
2-dodecoxy-3-[(E)-octadec-9-enoxy]propan-1-amine
CID 10142240
2-dodecoxy-3-octadec-9-enoxypropan-1-amine
CID 73078793
2-[2-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]ethoxy]ethanol
CID 175432010
(2S)-3-methoxy-2-octadecoxypropan-1-ol
CID 22837281
2-tetradecoxydecan-1-ol
CID 155667265
3-(3-hydroxy-2-octadecoxypropoxy)-2-octadecoxypropan-1-ol
CID 25022460
2-dodecoxytridecan-1-ol
CID 23171962
3-octadec-9-enoxy-3-phosphanylpropane-1,2-diol
CID 173349308
(3-hydroxy-2-icosa-5,8,11,14-tetraenoxypropyl) octadecanoate
CID 54000437
3-hexadecoxy-2-tetradecoxypropan-1-ol
CID 57128111

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-octadec-9-enoxy]propane-1,3-diol;hydrate?
The IUPAC name of 2-[(Z)-octadec-9-enoxy]propane-1,3-diol;hydrate (CID 88725993) is 2-[(Z)-octadec-9-enoxy]propane-1,3-diol;hydrate.
What is the SMILES notation for 2-[(Z)-octadec-9-enoxy]propane-1,3-diol;hydrate?
The canonical SMILES for 2-[(Z)-octadec-9-enoxy]propane-1,3-diol;hydrate is CCCCCCCC/C=C\CCCCCCCCOC(CO)CO.O.
What is the InChIKey of 2-[(Z)-octadec-9-enoxy]propane-1,3-diol;hydrate?
The InChIKey is KIDQKQAXEYWGOF-KVVVOXFISA-N. The full InChI is InChI=1S/C21H42O3.H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-21(19-22)20-23;/h9-10,21-23H,2-8,11-20H2,1H3;1H2/b10-9-;.
What are the key properties of 2-[(Z)-octadec-9-enoxy]propane-1,3-diol;hydrate?
2-[(Z)-octadec-9-enoxy]propane-1,3-diol;hydrate has a molecular weight of 360.58 g/mol, XLogP of 4.57, 19 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-octadec-9-enoxy]propane-1,3-diol;hydrate is sourced from PubChem (CID 88725993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).