[(2S)-2,3-di(dodecanoyloxy)propyl] (Z)-octadec-9-enoate

C45H84O6 — CID 178202113

IUPAC[(2S)-2,3-di(dodecanoyloxy)propyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C45H84O6/c1-4-7-10-13-16-19-20-21-22-23-24-27-29-32-35-38-44(47)50-41-42(51-45(48)39-36-33-30-26-18-15-12-9-6-3)40-49-43(46)37-34-31-28-25-17-14-11-8-5-2/h21-22,42H,4-20,23-41H2,1-3H3/b22-21-/t42-/m0/s1
InChIKeyVHSCSWKCDUHRCW-VAVOUJMRSA-N
MW721.16 g/mol
LogP13.86
Rot. Bonds40

About [(2S)-2,3-di(dodecanoyloxy)propyl] (Z)-octadec-9-enoate

[(2S)-2,3-di(dodecanoyloxy)propyl] (Z)-octadec-9-enoate (PubChem CID 178202113) has the molecular formula C45H84O6 and a molecular weight of 721.16 g/mol. Its IUPAC name is [(2S)-2,3-di(dodecanoyloxy)propyl] (Z)-octadec-9-enoate.

Molecular Properties

Compound Name[(2S)-2,3-di(dodecanoyloxy)propyl] (Z)-octadec-9-enoate
PubChem CID178202113
Molecular FormulaC45H84O6
Molecular Weight721.16 g/mol
Exact Mass720.63
IUPAC Name[(2S)-2,3-di(dodecanoyloxy)propyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C45H84O6/c1-4-7-10-13-16-19-20-21-22-23-24-27-29-32-35-38-44(47)50-41-42(51-45(48)39-36-33-30-26-18-15-12-9-6-3)40-49-43(46)37-34-31-28-25-17-14-11-8-5-2/h21-22,42H,4-20,23-41H2,1-3H3/b22-21-/t42-/m0/s1
InChIKeyVHSCSWKCDUHRCW-VAVOUJMRSA-N
XLogP13.86
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds40
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.16
LogP ≤ 513.86
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'}

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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 [(2S)-2,3-di(dodecanoyloxy)propyl] (Z)-octadec-9-enoate?
The IUPAC name of [(2S)-2,3-di(dodecanoyloxy)propyl] (Z)-octadec-9-enoate (CID 178202113) is [(2S)-2,3-di(dodecanoyloxy)propyl] (Z)-octadec-9-enoate.
What is the SMILES notation for [(2S)-2,3-di(dodecanoyloxy)propyl] (Z)-octadec-9-enoate?
The canonical SMILES for [(2S)-2,3-di(dodecanoyloxy)propyl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC.
What is the InChIKey of [(2S)-2,3-di(dodecanoyloxy)propyl] (Z)-octadec-9-enoate?
The InChIKey is VHSCSWKCDUHRCW-VAVOUJMRSA-N. The full InChI is InChI=1S/C45H84O6/c1-4-7-10-13-16-19-20-21-22-23-24-27-29-32-35-38-44(47)50-41-42(51-45(48)39-36-33-30-26-18-15-12-9-6-3)40-49-43(46)37-34-31-28-25-17-14-11-8-5-2/h21-22,42H,4-20,23-41H2,1-3H3/b22-21-/t42-/m0/s1.
What are the key properties of [(2S)-2,3-di(dodecanoyloxy)propyl] (Z)-octadec-9-enoate?
[(2S)-2,3-di(dodecanoyloxy)propyl] (Z)-octadec-9-enoate has a molecular weight of 721.16 g/mol, XLogP of 13.86, 40 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2,3-di(dodecanoyloxy)propyl] (Z)-octadec-9-enoate is sourced from PubChem (CID 178202113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).