[1-nonanoyloxy-3-[(Z)-tridec-9-enoyl]oxypropan-2-yl] tridecanoate

C38H70O6 — CID 164507188

IUPAC[1-nonanoyloxy-3-[(Z)-tridec-9-enoyl]oxypropan-2-yl] tridecanoate
SMILESCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC)OC(=O)CCCCCCCCCCCC
InChIInChI=1S/C38H70O6/c1-4-7-10-13-16-18-20-22-25-28-31-37(40)43-34-35(33-42-36(39)30-27-24-15-12-9-6-3)44-38(41)32-29-26-23-21-19-17-14-11-8-5-2/h10,13,35H,4-9,11-12,14-34H2,1-3H3/b13-10-
InChIKeyZTLBXSMEZOQIRU-RAXLEYEMSA-N
MW622.97 g/mol
LogP11.13
Rot. Bonds33

About [1-nonanoyloxy-3-[(Z)-tridec-9-enoyl]oxypropan-2-yl] tridecanoate

[1-nonanoyloxy-3-[(Z)-tridec-9-enoyl]oxypropan-2-yl] tridecanoate (PubChem CID 164507188) has the molecular formula C38H70O6 and a molecular weight of 622.97 g/mol. Its IUPAC name is [1-nonanoyloxy-3-[(Z)-tridec-9-enoyl]oxypropan-2-yl] tridecanoate.

Molecular Properties

Compound Name[1-nonanoyloxy-3-[(Z)-tridec-9-enoyl]oxypropan-2-yl] tridecanoate
PubChem CID164507188
Molecular FormulaC38H70O6
Molecular Weight622.97 g/mol
Exact Mass622.52
IUPAC Name[1-nonanoyloxy-3-[(Z)-tridec-9-enoyl]oxypropan-2-yl] tridecanoate
SMILESCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC)OC(=O)CCCCCCCCCCCC
InChIInChI=1S/C38H70O6/c1-4-7-10-13-16-18-20-22-25-28-31-37(40)43-34-35(33-42-36(39)30-27-24-15-12-9-6-3)44-38(41)32-29-26-23-21-19-17-14-11-8-5-2/h10,13,35H,4-9,11-12,14-34H2,1-3H3/b13-10-
InChIKeyZTLBXSMEZOQIRU-RAXLEYEMSA-N
XLogP11.13
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds33
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.97
LogP ≤ 511.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [1-nonanoyloxy-3-[(Z)-tridec-9-enoyl]oxypropan-2-yl] tridecanoate with MolForge

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Related Compounds

[2-[(Z)-octadec-11-enoyl]oxy-3-tetradecanoyloxypropyl] (Z)-docos-11-enoate
CID 138169888
2,3-bis[[(Z)-heptadec-9-enoyl]oxy]propyl icosanoate
CID 165301718
[3-[(Z)-hexadec-9-enoyl]oxy-2-octadecanoyloxypropyl] (Z)-triacont-19-enoate
CID 165326944
2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl octatriacontanoate
CID 165246594
[2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] octacosanoate
CID 165241185
[(2S)-2-henicosanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] henicosanoate
CID 56936765
[(2S)-3-hexadec-9-enoyloxy-2-octadecanoyloxypropyl] octadecanoate
CID 162822236
2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propyl (Z)-nonadec-9-enoate
CID 165283427
[2-[(Z)-hexacos-15-enoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] nonacosanoate
CID 165265795
[(2S)-1-[(Z)-docos-13-enoyl]oxy-3-hexadecanoyloxypropan-2-yl] tetracosanoate
CID 131755096
[2-nonadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropyl] nonacosanoate
CID 165212930
[2-[(Z)-heptadec-7-enoyl]oxy-3-hexadecanoyloxypropyl] (Z)-icos-11-enoate
CID 138246700

Frequently Asked Questions

What is the IUPAC name of [1-nonanoyloxy-3-[(Z)-tridec-9-enoyl]oxypropan-2-yl] tridecanoate?
The IUPAC name of [1-nonanoyloxy-3-[(Z)-tridec-9-enoyl]oxypropan-2-yl] tridecanoate (CID 164507188) is [1-nonanoyloxy-3-[(Z)-tridec-9-enoyl]oxypropan-2-yl] tridecanoate.
What is the SMILES notation for [1-nonanoyloxy-3-[(Z)-tridec-9-enoyl]oxypropan-2-yl] tridecanoate?
The canonical SMILES for [1-nonanoyloxy-3-[(Z)-tridec-9-enoyl]oxypropan-2-yl] tridecanoate is CCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC)OC(=O)CCCCCCCCCCCC.
What is the InChIKey of [1-nonanoyloxy-3-[(Z)-tridec-9-enoyl]oxypropan-2-yl] tridecanoate?
The InChIKey is ZTLBXSMEZOQIRU-RAXLEYEMSA-N. The full InChI is InChI=1S/C38H70O6/c1-4-7-10-13-16-18-20-22-25-28-31-37(40)43-34-35(33-42-36(39)30-27-24-15-12-9-6-3)44-38(41)32-29-26-23-21-19-17-14-11-8-5-2/h10,13,35H,4-9,11-12,14-34H2,1-3H3/b13-10-.
What are the key properties of [1-nonanoyloxy-3-[(Z)-tridec-9-enoyl]oxypropan-2-yl] tridecanoate?
[1-nonanoyloxy-3-[(Z)-tridec-9-enoyl]oxypropan-2-yl] tridecanoate has a molecular weight of 622.97 g/mol, XLogP of 11.13, 33 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-nonanoyloxy-3-[(Z)-tridec-9-enoyl]oxypropan-2-yl] tridecanoate is sourced from PubChem (CID 164507188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).