[3-hydroxy-2-(hydroxymethyl)propyl] (Z)-hexadec-9-enoate

C20H38O4 — CID 172639333

IUPAC[3-hydroxy-2-(hydroxymethyl)propyl] (Z)-hexadec-9-enoate
SMILESCCCCCC/C=C\CCCCCCCC(=O)OCC(CO)CO
InChIInChI=1S/C20H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(23)24-18-19(16-21)17-22/h7-8,19,21-22H,2-6,9-18H2,1H3/b8-7-
InChIKeyUBXPNDVYUFQTBJ-FPLPWBNLSA-N
MW342.52 g/mol
LogP4.39
Rot. Bonds17

About [3-hydroxy-2-(hydroxymethyl)propyl] (Z)-hexadec-9-enoate

[3-hydroxy-2-(hydroxymethyl)propyl] (Z)-hexadec-9-enoate (PubChem CID 172639333) has the molecular formula C20H38O4 and a molecular weight of 342.52 g/mol. Its IUPAC name is [3-hydroxy-2-(hydroxymethyl)propyl] (Z)-hexadec-9-enoate.

Molecular Properties

Compound Name[3-hydroxy-2-(hydroxymethyl)propyl] (Z)-hexadec-9-enoate
PubChem CID172639333
Molecular FormulaC20H38O4
Molecular Weight342.52 g/mol
Exact Mass342.28
IUPAC Name[3-hydroxy-2-(hydroxymethyl)propyl] (Z)-hexadec-9-enoate
SMILESCCCCCC/C=C\CCCCCCCC(=O)OCC(CO)CO
InChIInChI=1S/C20H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(23)24-18-19(16-21)17-22/h7-8,19,21-22H,2-6,9-18H2,1H3/b8-7-
InChIKeyUBXPNDVYUFQTBJ-FPLPWBNLSA-N
XLogP4.39
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.52
LogP ≤ 54.39
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

[(2S)-2-octyldodecyl] (Z)-octadec-9-enoate
CID 76959706
[(2S)-2,3-dihydroxypropyl] (Z)-octadec-11-enoate
CID 53480977
[(2R)-2,3-dihydroxypropyl] octadec-9-enoate
CID 54294271
2,3-dihydroxypropyl (Z)-pentadec-9-enoate
CID 138299634
2-methylpropyl (E)-octadec-10-enoate
CID 21291237
bis(2-propylheptyl) (E)-octadec-9-enedioate
CID 138606759
[(2R)-2-chloro-3-hydroxypropyl] (E)-octadec-9-enoate
CID 125317630
2,3-dihydroxypropyl (Z)-octadec-9-enoate;phosphane
CID 174809478
[(2R)-3-hexadecanoyloxy-2-hydroxypropyl] (Z)-docos-13-enoate
CID 131801742
[(2S)-3-hexadecanoyloxy-2-hydroxypropyl] (E)-octadec-9-enoate
CID 124524475
[(2R)-2-hydroxy-3-octadecanoyloxypropyl] (Z)-icos-11-enoate
CID 131801762
[(2S)-2-hydroxy-3-[(Z)-octadec-11-enoyl]oxypropyl] (Z)-docos-13-enoate
CID 131801890

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2-(hydroxymethyl)propyl] (Z)-hexadec-9-enoate?
The IUPAC name of [3-hydroxy-2-(hydroxymethyl)propyl] (Z)-hexadec-9-enoate (CID 172639333) is [3-hydroxy-2-(hydroxymethyl)propyl] (Z)-hexadec-9-enoate.
What is the SMILES notation for [3-hydroxy-2-(hydroxymethyl)propyl] (Z)-hexadec-9-enoate?
The canonical SMILES for [3-hydroxy-2-(hydroxymethyl)propyl] (Z)-hexadec-9-enoate is CCCCCC/C=C\CCCCCCCC(=O)OCC(CO)CO.
What is the InChIKey of [3-hydroxy-2-(hydroxymethyl)propyl] (Z)-hexadec-9-enoate?
The InChIKey is UBXPNDVYUFQTBJ-FPLPWBNLSA-N. The full InChI is InChI=1S/C20H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(23)24-18-19(16-21)17-22/h7-8,19,21-22H,2-6,9-18H2,1H3/b8-7-.
What are the key properties of [3-hydroxy-2-(hydroxymethyl)propyl] (Z)-hexadec-9-enoate?
[3-hydroxy-2-(hydroxymethyl)propyl] (Z)-hexadec-9-enoate has a molecular weight of 342.52 g/mol, XLogP of 4.39, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2-(hydroxymethyl)propyl] (Z)-hexadec-9-enoate is sourced from PubChem (CID 172639333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).