[(2S)-2-[(E)-hexadec-9-enoyl]oxy-3-hydroxypropyl] nonadecanoate

C38H72O5 — CID 134761207

IUPAC[(2S)-2-[(E)-hexadec-9-enoyl]oxy-3-hydroxypropyl] nonadecanoate
SMILESCCCCCC/C=C/CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C38H72O5/c1-3-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-32-37(40)42-35-36(34-39)43-38(41)33-31-29-27-25-23-20-16-14-12-10-8-6-4-2/h14,16,36,39H,3-13,15,17-35H2,1-2H3/b16-14+/t36-/m0/s1
InChIKeyQKPXPWIZPQWQCJ-KNXUCDKUSA-N
MW608.99 g/mol
LogP11.34
Rot. Bonds34

About [(2S)-2-[(E)-hexadec-9-enoyl]oxy-3-hydroxypropyl] nonadecanoate

[(2S)-2-[(E)-hexadec-9-enoyl]oxy-3-hydroxypropyl] nonadecanoate (PubChem CID 134761207) has the molecular formula C38H72O5 and a molecular weight of 608.99 g/mol. Its IUPAC name is [(2S)-2-[(E)-hexadec-9-enoyl]oxy-3-hydroxypropyl] nonadecanoate.

Molecular Properties

Compound Name[(2S)-2-[(E)-hexadec-9-enoyl]oxy-3-hydroxypropyl] nonadecanoate
PubChem CID134761207
Molecular FormulaC38H72O5
Molecular Weight608.99 g/mol
Exact Mass608.54
IUPAC Name[(2S)-2-[(E)-hexadec-9-enoyl]oxy-3-hydroxypropyl] nonadecanoate
SMILESCCCCCC/C=C/CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C38H72O5/c1-3-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-32-37(40)42-35-36(34-39)43-38(41)33-31-29-27-25-23-20-16-14-12-10-8-6-4-2/h14,16,36,39H,3-13,15,17-35H2,1-2H3/b16-14+/t36-/m0/s1
InChIKeyQKPXPWIZPQWQCJ-KNXUCDKUSA-N
XLogP11.34
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds34
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.99
LogP ≤ 511.34
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 [(2S)-2-[(E)-hexadec-9-enoyl]oxy-3-hydroxypropyl] nonadecanoate?
The IUPAC name of [(2S)-2-[(E)-hexadec-9-enoyl]oxy-3-hydroxypropyl] nonadecanoate (CID 134761207) is [(2S)-2-[(E)-hexadec-9-enoyl]oxy-3-hydroxypropyl] nonadecanoate.
What is the SMILES notation for [(2S)-2-[(E)-hexadec-9-enoyl]oxy-3-hydroxypropyl] nonadecanoate?
The canonical SMILES for [(2S)-2-[(E)-hexadec-9-enoyl]oxy-3-hydroxypropyl] nonadecanoate is CCCCCC/C=C/CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCCC.
What is the InChIKey of [(2S)-2-[(E)-hexadec-9-enoyl]oxy-3-hydroxypropyl] nonadecanoate?
The InChIKey is QKPXPWIZPQWQCJ-KNXUCDKUSA-N. The full InChI is InChI=1S/C38H72O5/c1-3-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-32-37(40)42-35-36(34-39)43-38(41)33-31-29-27-25-23-20-16-14-12-10-8-6-4-2/h14,16,36,39H,3-13,15,17-35H2,1-2H3/b16-14+/t36-/m0/s1.
What are the key properties of [(2S)-2-[(E)-hexadec-9-enoyl]oxy-3-hydroxypropyl] nonadecanoate?
[(2S)-2-[(E)-hexadec-9-enoyl]oxy-3-hydroxypropyl] nonadecanoate has a molecular weight of 608.99 g/mol, XLogP of 11.34, 34 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(E)-hexadec-9-enoyl]oxy-3-hydroxypropyl] nonadecanoate is sourced from PubChem (CID 134761207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).