[(2R)-2-chloro-3-hydroxypropyl] (E)-octadec-9-enoate

C21H39ClO3 — CID 125317630

IUPAC[(2R)-2-chloro-3-hydroxypropyl] (E)-octadec-9-enoate
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](Cl)CO
InChIInChI=1S/C21H39ClO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(22)18-23/h9-10,20,23H,2-8,11-19H2,1H3/b10-9+/t20-/m1/s1
InChIKeyHPKKPQKDQAKPHW-SQUSKLHYSA-N
MW374.99 g/mol
LogP6.17
Rot. Bonds18

About [(2R)-2-chloro-3-hydroxypropyl] (E)-octadec-9-enoate

[(2R)-2-chloro-3-hydroxypropyl] (E)-octadec-9-enoate (PubChem CID 125317630) has the molecular formula C21H39ClO3 and a molecular weight of 374.99 g/mol. Its IUPAC name is [(2R)-2-chloro-3-hydroxypropyl] (E)-octadec-9-enoate.

Molecular Properties

Compound Name[(2R)-2-chloro-3-hydroxypropyl] (E)-octadec-9-enoate
PubChem CID125317630
Molecular FormulaC21H39ClO3
Molecular Weight374.99 g/mol
Exact Mass374.26
IUPAC Name[(2R)-2-chloro-3-hydroxypropyl] (E)-octadec-9-enoate
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](Cl)CO
InChIInChI=1S/C21H39ClO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(22)18-23/h9-10,20,23H,2-8,11-19H2,1H3/b10-9+/t20-/m1/s1
InChIKeyHPKKPQKDQAKPHW-SQUSKLHYSA-N
XLogP6.17
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.99
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[2-chloro-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 131668026
[2-chloro-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] (9E,12E)-octadeca-9,12-dienoate
CID 125317653
[3-hydroxy-2-(hydroxymethyl)propyl] (Z)-hexadec-9-enoate
CID 172639333
[(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
[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] octadec-9-enoate
CID 90764900
2-methylpropyl (E)-octadec-10-enoate
CID 21291237
2,3-dihydroxypropyl (Z)-octadec-9-enoate;phosphane
CID 174809478
[2-hydroxy-3-[(Z)-icos-11-enoyl]oxypropyl] (Z)-icos-11-enoate
CID 131766684
[(2S)-2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-tetracos-15-enoate
CID 131801909
(3-hexadecanoyloxy-2-hydroxypropyl) (E)-octadec-9-enoate
CID 5363257

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-chloro-3-hydroxypropyl] (E)-octadec-9-enoate?
The IUPAC name of [(2R)-2-chloro-3-hydroxypropyl] (E)-octadec-9-enoate (CID 125317630) is [(2R)-2-chloro-3-hydroxypropyl] (E)-octadec-9-enoate.
What is the SMILES notation for [(2R)-2-chloro-3-hydroxypropyl] (E)-octadec-9-enoate?
The canonical SMILES for [(2R)-2-chloro-3-hydroxypropyl] (E)-octadec-9-enoate is CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](Cl)CO.
What is the InChIKey of [(2R)-2-chloro-3-hydroxypropyl] (E)-octadec-9-enoate?
The InChIKey is HPKKPQKDQAKPHW-SQUSKLHYSA-N. The full InChI is InChI=1S/C21H39ClO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(22)18-23/h9-10,20,23H,2-8,11-19H2,1H3/b10-9+/t20-/m1/s1.
What are the key properties of [(2R)-2-chloro-3-hydroxypropyl] (E)-octadec-9-enoate?
[(2R)-2-chloro-3-hydroxypropyl] (E)-octadec-9-enoate has a molecular weight of 374.99 g/mol, XLogP of 6.17, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-chloro-3-hydroxypropyl] (E)-octadec-9-enoate is sourced from PubChem (CID 125317630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).