(1-acetyloxy-3-hydroxypropan-2-yl) (Z)-hexacos-15-enoate

C31H58O5 — CID 138242458

IUPAC(1-acetyloxy-3-hydroxypropan-2-yl) (Z)-hexacos-15-enoate
SMILESCCCCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OC(CO)COC(C)=O
InChIInChI=1S/C31H58O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-31(34)36-30(27-32)28-35-29(2)33/h12-13,30,32H,3-11,14-28H2,1-2H3/b13-12-
InChIKeyQDAFVPUFEOENRB-SEYXRHQNSA-N
MW510.80 g/mol
LogP8.61
Rot. Bonds27

About (1-acetyloxy-3-hydroxypropan-2-yl) (Z)-hexacos-15-enoate

(1-acetyloxy-3-hydroxypropan-2-yl) (Z)-hexacos-15-enoate (PubChem CID 138242458) has the molecular formula C31H58O5 and a molecular weight of 510.80 g/mol. Its IUPAC name is (1-acetyloxy-3-hydroxypropan-2-yl) (Z)-hexacos-15-enoate.

Molecular Properties

Compound Name(1-acetyloxy-3-hydroxypropan-2-yl) (Z)-hexacos-15-enoate
PubChem CID138242458
Molecular FormulaC31H58O5
Molecular Weight510.80 g/mol
Exact Mass510.43
IUPAC Name(1-acetyloxy-3-hydroxypropan-2-yl) (Z)-hexacos-15-enoate
SMILESCCCCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OC(CO)COC(C)=O
InChIInChI=1S/C31H58O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-31(34)36-30(27-32)28-35-29(2)33/h12-13,30,32H,3-11,14-28H2,1-2H3/b13-12-
InChIKeyQDAFVPUFEOENRB-SEYXRHQNSA-N
XLogP8.61
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds27
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.80
LogP ≤ 58.61
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)-docos-13-enoate
CID 138171413
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
[(2S)-1-hydroxy-3-tetradecanoyloxypropan-2-yl] (Z)-hexadec-9-enoate
CID 53477950
[(2S)-1-dodecanoyloxy-3-hydroxypropan-2-yl] (E)-docos-13-enoate
CID 134736164

Frequently Asked Questions

What is the IUPAC name of (1-acetyloxy-3-hydroxypropan-2-yl) (Z)-hexacos-15-enoate?
The IUPAC name of (1-acetyloxy-3-hydroxypropan-2-yl) (Z)-hexacos-15-enoate (CID 138242458) is (1-acetyloxy-3-hydroxypropan-2-yl) (Z)-hexacos-15-enoate.
What is the SMILES notation for (1-acetyloxy-3-hydroxypropan-2-yl) (Z)-hexacos-15-enoate?
The canonical SMILES for (1-acetyloxy-3-hydroxypropan-2-yl) (Z)-hexacos-15-enoate is CCCCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OC(CO)COC(C)=O.
What is the InChIKey of (1-acetyloxy-3-hydroxypropan-2-yl) (Z)-hexacos-15-enoate?
The InChIKey is QDAFVPUFEOENRB-SEYXRHQNSA-N. The full InChI is InChI=1S/C31H58O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-31(34)36-30(27-32)28-35-29(2)33/h12-13,30,32H,3-11,14-28H2,1-2H3/b13-12-.
What are the key properties of (1-acetyloxy-3-hydroxypropan-2-yl) (Z)-hexacos-15-enoate?
(1-acetyloxy-3-hydroxypropan-2-yl) (Z)-hexacos-15-enoate has a molecular weight of 510.80 g/mol, XLogP of 8.61, 27 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)-hexacos-15-enoate is sourced from PubChem (CID 138242458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).