(1-hydroxy-3-octanoyloxypropan-2-yl) (Z)-icos-11-enoate

C31H58O5 — CID 138284743

IUPAC(1-hydroxy-3-octanoyloxypropan-2-yl) (Z)-icos-11-enoate
SMILESCCCCCCCC/C=C\CCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCC
InChIInChI=1S/C31H58O5/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-22-24-26-31(34)36-29(27-32)28-35-30(33)25-23-21-8-6-4-2/h13-14,29,32H,3-12,15-28H2,1-2H3/b14-13-
InChIKeyVXNZLPLSNMXOKQ-YPKPFQOOSA-N
MW510.80 g/mol
LogP8.61
Rot. Bonds27

About (1-hydroxy-3-octanoyloxypropan-2-yl) (Z)-icos-11-enoate

(1-hydroxy-3-octanoyloxypropan-2-yl) (Z)-icos-11-enoate (PubChem CID 138284743) has the molecular formula C31H58O5 and a molecular weight of 510.80 g/mol. Its IUPAC name is (1-hydroxy-3-octanoyloxypropan-2-yl) (Z)-icos-11-enoate.

Molecular Properties

Compound Name(1-hydroxy-3-octanoyloxypropan-2-yl) (Z)-icos-11-enoate
PubChem CID138284743
Molecular FormulaC31H58O5
Molecular Weight510.80 g/mol
Exact Mass510.43
IUPAC Name(1-hydroxy-3-octanoyloxypropan-2-yl) (Z)-icos-11-enoate
SMILESCCCCCCCC/C=C\CCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCC
InChIInChI=1S/C31H58O5/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-22-24-26-31(34)36-29(27-32)28-35-30(33)25-23-21-8-6-4-2/h13-14,29,32H,3-12,15-28H2,1-2H3/b14-13-
InChIKeyVXNZLPLSNMXOKQ-YPKPFQOOSA-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

[(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
[(2S)-3-hydroxy-2-tridecanoyloxypropyl] (E)-octadec-11-enoate
CID 134746886
[(2S)-1-[(E)-heptadec-9-enoyl]oxy-3-hydroxypropan-2-yl] (E)-icos-11-enoate
CID 134726592
[(2S)-1-heptadecanoyloxy-3-hydroxypropan-2-yl] (E)-docos-13-enoate
CID 134760304
[(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
[(2S)-3-hydroxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] (Z)-nonadec-9-enoate
CID 56936300

Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-3-octanoyloxypropan-2-yl) (Z)-icos-11-enoate?
The IUPAC name of (1-hydroxy-3-octanoyloxypropan-2-yl) (Z)-icos-11-enoate (CID 138284743) is (1-hydroxy-3-octanoyloxypropan-2-yl) (Z)-icos-11-enoate.
What is the SMILES notation for (1-hydroxy-3-octanoyloxypropan-2-yl) (Z)-icos-11-enoate?
The canonical SMILES for (1-hydroxy-3-octanoyloxypropan-2-yl) (Z)-icos-11-enoate is CCCCCCCC/C=C\CCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCC.
What is the InChIKey of (1-hydroxy-3-octanoyloxypropan-2-yl) (Z)-icos-11-enoate?
The InChIKey is VXNZLPLSNMXOKQ-YPKPFQOOSA-N. The full InChI is InChI=1S/C31H58O5/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-22-24-26-31(34)36-29(27-32)28-35-30(33)25-23-21-8-6-4-2/h13-14,29,32H,3-12,15-28H2,1-2H3/b14-13-.
What are the key properties of (1-hydroxy-3-octanoyloxypropan-2-yl) (Z)-icos-11-enoate?
(1-hydroxy-3-octanoyloxypropan-2-yl) (Z)-icos-11-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-hydroxy-3-octanoyloxypropan-2-yl) (Z)-icos-11-enoate is sourced from PubChem (CID 138284743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).