(1-heptadecanoyloxy-3-hydroxypropan-2-yl) (Z)-tetracos-13-enoate

C44H84O5 — CID 138278940

IUPAC(1-heptadecanoyloxy-3-hydroxypropan-2-yl) (Z)-tetracos-13-enoate
SMILESCCCCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C44H84O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-44(47)49-42(40-45)41-48-43(46)38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2/h20-21,42,45H,3-19,22-41H2,1-2H3/b21-20-
InChIKeyVFQVSFPWCRFCAU-MRCUWXFGSA-N
MW693.15 g/mol
LogP13.68
Rot. Bonds40

About (1-heptadecanoyloxy-3-hydroxypropan-2-yl) (Z)-tetracos-13-enoate

(1-heptadecanoyloxy-3-hydroxypropan-2-yl) (Z)-tetracos-13-enoate (PubChem CID 138278940) has the molecular formula C44H84O5 and a molecular weight of 693.15 g/mol. Its IUPAC name is (1-heptadecanoyloxy-3-hydroxypropan-2-yl) (Z)-tetracos-13-enoate.

Molecular Properties

Compound Name(1-heptadecanoyloxy-3-hydroxypropan-2-yl) (Z)-tetracos-13-enoate
PubChem CID138278940
Molecular FormulaC44H84O5
Molecular Weight693.15 g/mol
Exact Mass692.63
IUPAC Name(1-heptadecanoyloxy-3-hydroxypropan-2-yl) (Z)-tetracos-13-enoate
SMILESCCCCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C44H84O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-44(47)49-42(40-45)41-48-43(46)38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2/h20-21,42,45H,3-19,22-41H2,1-2H3/b21-20-
InChIKeyVFQVSFPWCRFCAU-MRCUWXFGSA-N
XLogP13.68
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds40
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.15
LogP ≤ 513.68
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'}

Analyze (1-heptadecanoyloxy-3-hydroxypropan-2-yl) (Z)-tetracos-13-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[(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

Frequently Asked Questions

What is the IUPAC name of (1-heptadecanoyloxy-3-hydroxypropan-2-yl) (Z)-tetracos-13-enoate?
The IUPAC name of (1-heptadecanoyloxy-3-hydroxypropan-2-yl) (Z)-tetracos-13-enoate (CID 138278940) is (1-heptadecanoyloxy-3-hydroxypropan-2-yl) (Z)-tetracos-13-enoate.
What is the SMILES notation for (1-heptadecanoyloxy-3-hydroxypropan-2-yl) (Z)-tetracos-13-enoate?
The canonical SMILES for (1-heptadecanoyloxy-3-hydroxypropan-2-yl) (Z)-tetracos-13-enoate is CCCCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCC.
What is the InChIKey of (1-heptadecanoyloxy-3-hydroxypropan-2-yl) (Z)-tetracos-13-enoate?
The InChIKey is VFQVSFPWCRFCAU-MRCUWXFGSA-N. The full InChI is InChI=1S/C44H84O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-44(47)49-42(40-45)41-48-43(46)38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2/h20-21,42,45H,3-19,22-41H2,1-2H3/b21-20-.
What are the key properties of (1-heptadecanoyloxy-3-hydroxypropan-2-yl) (Z)-tetracos-13-enoate?
(1-heptadecanoyloxy-3-hydroxypropan-2-yl) (Z)-tetracos-13-enoate has a molecular weight of 693.15 g/mol, XLogP of 13.68, 40 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-heptadecanoyloxy-3-hydroxypropan-2-yl) (Z)-tetracos-13-enoate is sourced from PubChem (CID 138278940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).