(1-hexadecanoyloxy-3-methoxypropan-2-yl) (Z)-octadec-9-enoate

C38H72O5 — CID 170117467

IUPAC(1-hexadecanoyloxy-3-methoxypropan-2-yl) (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(COC)COC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C38H72O5/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-38(40)43-36(34-41-3)35-42-37(39)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2/h18-19,36H,4-17,20-35H2,1-3H3/b19-18-
InChIKeyBFFIQVFYRSVGDD-HNENSFHCSA-N
MW608.99 g/mol
LogP11.61
Rot. Bonds34

About (1-hexadecanoyloxy-3-methoxypropan-2-yl) (Z)-octadec-9-enoate

(1-hexadecanoyloxy-3-methoxypropan-2-yl) (Z)-octadec-9-enoate (PubChem CID 170117467) has the molecular formula C38H72O5 and a molecular weight of 608.99 g/mol. Its IUPAC name is (1-hexadecanoyloxy-3-methoxypropan-2-yl) (Z)-octadec-9-enoate.

Molecular Properties

Compound Name(1-hexadecanoyloxy-3-methoxypropan-2-yl) (Z)-octadec-9-enoate
PubChem CID170117467
Molecular FormulaC38H72O5
Molecular Weight608.99 g/mol
Exact Mass608.54
IUPAC Name(1-hexadecanoyloxy-3-methoxypropan-2-yl) (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(COC)COC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C38H72O5/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-38(40)43-36(34-41-3)35-42-37(39)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2/h18-19,36H,4-17,20-35H2,1-3H3/b19-18-
InChIKeyBFFIQVFYRSVGDD-HNENSFHCSA-N
XLogP11.61
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds34
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.99
LogP ≤ 511.61
H-Bond Donors ≤ 50
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

2,3-bis[[(E)-octadec-9-enoyl]oxy]propyl (E)-octadec-9-enoate;ethanol
CID 87876421
[2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] (Z)-octacos-17-enoate
CID 165304383
[1-hexadecanoyloxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] octadecanoate
CID 138250232
[2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] (Z)-tetratriacont-23-enoate
CID 165278351
[3-[(Z)-hexadec-9-enoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] docosanoate
CID 132974969
2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propyl tetratriacontanoate
CID 165310862
[2-[(Z)-hexadec-9-enoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (Z)-heptadec-9-enoate
CID 165337117
[3-[(Z)-pentadec-9-enoyl]oxy-2-tricosanoyloxypropyl] hexacosanoate
CID 165194146
[(2S)-2-[(Z)-icos-11-enoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] tetracosanoate
CID 131758115
[(2S)-3-[(E)-heptadec-9-enoyl]oxy-2-icosanoyloxypropyl] (E)-docos-13-enoate
CID 134782385
[(2R)-3-[(Z)-docos-13-enoyl]oxy-2-pentadecanoyloxypropyl] (Z)-tetracos-15-enoate
CID 131762157
[2-[(Z)-hexadec-9-enoyl]oxy-3-pentadecanoyloxypropyl] (Z)-dotriacont-21-enoate
CID 165194567

Frequently Asked Questions

What is the IUPAC name of (1-hexadecanoyloxy-3-methoxypropan-2-yl) (Z)-octadec-9-enoate?
The IUPAC name of (1-hexadecanoyloxy-3-methoxypropan-2-yl) (Z)-octadec-9-enoate (CID 170117467) is (1-hexadecanoyloxy-3-methoxypropan-2-yl) (Z)-octadec-9-enoate.
What is the SMILES notation for (1-hexadecanoyloxy-3-methoxypropan-2-yl) (Z)-octadec-9-enoate?
The canonical SMILES for (1-hexadecanoyloxy-3-methoxypropan-2-yl) (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OC(COC)COC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of (1-hexadecanoyloxy-3-methoxypropan-2-yl) (Z)-octadec-9-enoate?
The InChIKey is BFFIQVFYRSVGDD-HNENSFHCSA-N. The full InChI is InChI=1S/C38H72O5/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-38(40)43-36(34-41-3)35-42-37(39)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2/h18-19,36H,4-17,20-35H2,1-3H3/b19-18-.
What are the key properties of (1-hexadecanoyloxy-3-methoxypropan-2-yl) (Z)-octadec-9-enoate?
(1-hexadecanoyloxy-3-methoxypropan-2-yl) (Z)-octadec-9-enoate has a molecular weight of 608.99 g/mol, XLogP of 11.61, 34 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hexadecanoyloxy-3-methoxypropan-2-yl) (Z)-octadec-9-enoate is sourced from PubChem (CID 170117467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).