(1-acetyloxy-3-hydroxypropan-2-yl) (Z)-docos-13-enoate

C27H50O5 — CID 138171413

IUPAC(1-acetyloxy-3-hydroxypropan-2-yl) (Z)-docos-13-enoate
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(CO)COC(C)=O
InChIInChI=1S/C27H50O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(30)32-26(23-28)24-31-25(2)29/h10-11,26,28H,3-9,12-24H2,1-2H3/b11-10-
InChIKeyHQTDQIGZIFXWSE-KHPPLWFESA-N
MW454.69 g/mol
LogP7.05
Rot. Bonds23

About (1-acetyloxy-3-hydroxypropan-2-yl) (Z)-docos-13-enoate

(1-acetyloxy-3-hydroxypropan-2-yl) (Z)-docos-13-enoate (PubChem CID 138171413) has the molecular formula C27H50O5 and a molecular weight of 454.69 g/mol. Its IUPAC name is (1-acetyloxy-3-hydroxypropan-2-yl) (Z)-docos-13-enoate.

Molecular Properties

Compound Name(1-acetyloxy-3-hydroxypropan-2-yl) (Z)-docos-13-enoate
PubChem CID138171413
Molecular FormulaC27H50O5
Molecular Weight454.69 g/mol
Exact Mass454.37
IUPAC Name(1-acetyloxy-3-hydroxypropan-2-yl) (Z)-docos-13-enoate
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(CO)COC(C)=O
InChIInChI=1S/C27H50O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(30)32-26(23-28)24-31-25(2)29/h10-11,26,28H,3-9,12-24H2,1-2H3/b11-10-
InChIKeyHQTDQIGZIFXWSE-KHPPLWFESA-N
XLogP7.05
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.69
LogP ≤ 57.05
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

(1-acetyloxy-3-hydroxypropan-2-yl) (Z)-hexacos-15-enoate
CID 138242458
1,3-diacetyloxypropan-2-yl (E)-octadec-9-enoate
CID 6536847
[(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
[(2S)-3-hydroxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] (Z)-nonadec-9-enoate
CID 56936300
[2-[(Z)-heptadec-9-enoyl]oxy-3-hydroxypropyl] (Z)-heptadec-9-enoate
CID 138136985
[(2S)-2-decanoyloxy-3-hydroxypropyl] (Z)-octadec-9-enoate
CID 71728435
(1-hydroxy-3-pentadecanoyloxypropan-2-yl) (Z)-henicos-11-enoate
CID 138234245
[3-hydroxy-2-[(E)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
CID 12896830
[(2S)-3-hydroxy-2-tetradecanoyloxypropyl] octadec-11-enoate
CID 162822663

Frequently Asked Questions

What is the IUPAC name of (1-acetyloxy-3-hydroxypropan-2-yl) (Z)-docos-13-enoate?
The IUPAC name of (1-acetyloxy-3-hydroxypropan-2-yl) (Z)-docos-13-enoate (CID 138171413) is (1-acetyloxy-3-hydroxypropan-2-yl) (Z)-docos-13-enoate.
What is the SMILES notation for (1-acetyloxy-3-hydroxypropan-2-yl) (Z)-docos-13-enoate?
The canonical SMILES for (1-acetyloxy-3-hydroxypropan-2-yl) (Z)-docos-13-enoate is CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(CO)COC(C)=O.
What is the InChIKey of (1-acetyloxy-3-hydroxypropan-2-yl) (Z)-docos-13-enoate?
The InChIKey is HQTDQIGZIFXWSE-KHPPLWFESA-N. The full InChI is InChI=1S/C27H50O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(30)32-26(23-28)24-31-25(2)29/h10-11,26,28H,3-9,12-24H2,1-2H3/b11-10-.
What are the key properties of (1-acetyloxy-3-hydroxypropan-2-yl) (Z)-docos-13-enoate?
(1-acetyloxy-3-hydroxypropan-2-yl) (Z)-docos-13-enoate has a molecular weight of 454.69 g/mol, XLogP of 7.05, 23 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetyloxy-3-hydroxypropan-2-yl) (Z)-docos-13-enoate is sourced from PubChem (CID 138171413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).