[(2R)-2-acetyloxy-3-hydroxypropyl] (Z)-octadec-9-enoate

C23H42O5 — CID 24741444

IUPAC[(2R)-2-acetyloxy-3-hydroxypropyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](CO)OC(C)=O
InChIInChI=1S/C23H42O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(26)27-20-22(19-24)28-21(2)25/h10-11,22,24H,3-9,12-20H2,1-2H3/b11-10-/t22-/m1/s1
InChIKeyPWTCCMJTPHCGMS-GMAFFVFYSA-N
MW398.58 g/mol
LogP5.49
Rot. Bonds19

About [(2R)-2-acetyloxy-3-hydroxypropyl] (Z)-octadec-9-enoate

[(2R)-2-acetyloxy-3-hydroxypropyl] (Z)-octadec-9-enoate (PubChem CID 24741444) has the molecular formula C23H42O5 and a molecular weight of 398.58 g/mol. Its IUPAC name is [(2R)-2-acetyloxy-3-hydroxypropyl] (Z)-octadec-9-enoate.

Molecular Properties

Compound Name[(2R)-2-acetyloxy-3-hydroxypropyl] (Z)-octadec-9-enoate
PubChem CID24741444
Molecular FormulaC23H42O5
Molecular Weight398.58 g/mol
Exact Mass398.30
IUPAC Name[(2R)-2-acetyloxy-3-hydroxypropyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](CO)OC(C)=O
InChIInChI=1S/C23H42O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(26)27-20-22(19-24)28-21(2)25/h10-11,22,24H,3-9,12-20H2,1-2H3/b11-10-/t22-/m1/s1
InChIKeyPWTCCMJTPHCGMS-GMAFFVFYSA-N
XLogP5.49
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.58
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-acetyloxy-3-hydroxypropyl] octadec-9-enoate;(2-acetyloxy-3-hydroxypropyl) octadec-9-enoate;(2-decanoyloxy-3-hydroxypropyl) decanoate;[(2S)-1-hydroxy-3-octadecanoyloxypropan-2-yl] icosa-5,8,11,14-tetraenoate;[(2S)-3-hydroxy-2-octanoyloxypropyl] octanoate;(3-hydroxy-2-octanoyloxypropyl) octanoate
CID 159788642
[3-hydroxy-2-[(E)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
CID 12896830
[(2S)-3-hydroxy-2-tetradecanoyloxypropyl] octadec-11-enoate
CID 162822663
[(2S)-1-hydroxy-3-pentadecanoyloxypropan-2-yl] docos-13-enoate
CID 162997229
[(2S)-1-hydroxy-3-tetradecanoyloxypropan-2-yl] (Z)-octadec-11-enoate
CID 53477952
[(2S)-1-decanoyloxy-3-hydroxypropan-2-yl] (E)-docos-13-enoate
CID 134758051
[(2S)-1-hydroxy-3-undecanoyloxypropan-2-yl] (E)-octadec-11-enoate
CID 134757492
(1-decanoyloxy-3-hydroxypropan-2-yl) (Z)-hexadec-9-enoate
CID 138207911
[(2S)-2-hexadec-9-enoyloxy-3-hydroxypropyl] tetracos-15-enoate
CID 163011805
(1-heptadecanoyloxy-3-hydroxypropan-2-yl) (Z)-tetracos-13-enoate
CID 138278940
[1-[(Z)-heptadec-9-enoyl]oxy-3-hydroxypropan-2-yl] (Z)-nonadec-9-enoate
CID 138167541
[(2S)-1-hexadecanoyloxy-3-hydroxypropan-2-yl] (E)-octadec-11-enoate
CID 134738103

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-acetyloxy-3-hydroxypropyl] (Z)-octadec-9-enoate?
The IUPAC name of [(2R)-2-acetyloxy-3-hydroxypropyl] (Z)-octadec-9-enoate (CID 24741444) is [(2R)-2-acetyloxy-3-hydroxypropyl] (Z)-octadec-9-enoate.
What is the SMILES notation for [(2R)-2-acetyloxy-3-hydroxypropyl] (Z)-octadec-9-enoate?
The canonical SMILES for [(2R)-2-acetyloxy-3-hydroxypropyl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](CO)OC(C)=O.
What is the InChIKey of [(2R)-2-acetyloxy-3-hydroxypropyl] (Z)-octadec-9-enoate?
The InChIKey is PWTCCMJTPHCGMS-GMAFFVFYSA-N. The full InChI is InChI=1S/C23H42O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(26)27-20-22(19-24)28-21(2)25/h10-11,22,24H,3-9,12-20H2,1-2H3/b11-10-/t22-/m1/s1.
What are the key properties of [(2R)-2-acetyloxy-3-hydroxypropyl] (Z)-octadec-9-enoate?
[(2R)-2-acetyloxy-3-hydroxypropyl] (Z)-octadec-9-enoate has a molecular weight of 398.58 g/mol, XLogP of 5.49, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-acetyloxy-3-hydroxypropyl] (Z)-octadec-9-enoate is sourced from PubChem (CID 24741444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).