1,3-bis[5-(dithiolan-3-yl)pentanoyloxy]propan-2-yl (Z)-octadec-9-enoate

C37H64O6S4 — CID 102136371

IUPAC1,3-bis[5-(dithiolan-3-yl)pentanoyloxy]propan-2-yl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCC1CCSS1)COC(=O)CCCCC1CCSS1
InChIInChI=1S/C37H64O6S4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25-37(40)43-32(30-41-35(38)23-19-17-21-33-26-28-44-46-33)31-42-36(39)24-20-18-22-34-27-29-45-47-34/h9-10,32-34H,2-8,11-31H2,1H3/b10-9-
InChIKeyRWPQMVFOFRLRHL-KTKRTIGZSA-N
MW733.18 g/mol
LogP11.45
Rot. Bonds30

About 1,3-bis[5-(dithiolan-3-yl)pentanoyloxy]propan-2-yl (Z)-octadec-9-enoate

1,3-bis[5-(dithiolan-3-yl)pentanoyloxy]propan-2-yl (Z)-octadec-9-enoate (PubChem CID 102136371) has the molecular formula C37H64O6S4 and a molecular weight of 733.18 g/mol. Its IUPAC name is 1,3-bis[5-(dithiolan-3-yl)pentanoyloxy]propan-2-yl (Z)-octadec-9-enoate.

Molecular Properties

Compound Name1,3-bis[5-(dithiolan-3-yl)pentanoyloxy]propan-2-yl (Z)-octadec-9-enoate
PubChem CID102136371
Molecular FormulaC37H64O6S4
Molecular Weight733.18 g/mol
Exact Mass732.36
IUPAC Name1,3-bis[5-(dithiolan-3-yl)pentanoyloxy]propan-2-yl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCC1CCSS1)COC(=O)CCCCC1CCSS1
InChIInChI=1S/C37H64O6S4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25-37(40)43-32(30-41-35(38)23-19-17-21-33-26-28-44-46-33)31-42-36(39)24-20-18-22-34-27-29-45-47-34/h9-10,32-34H,2-8,11-31H2,1H3/b10-9-
InChIKeyRWPQMVFOFRLRHL-KTKRTIGZSA-N
XLogP11.45
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds30
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.18
LogP ≤ 511.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1,3-bis[5-(dithiolan-3-yl)pentanoyloxy]propan-2-yl (Z)-octadec-9-enoate 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-hexacosanoyloxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] nonacosanoate
CID 165315716
[3-[(Z)-henicos-11-enoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] (Z)-hexacos-15-enoate
CID 165224101

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[5-(dithiolan-3-yl)pentanoyloxy]propan-2-yl (Z)-octadec-9-enoate?
The IUPAC name of 1,3-bis[5-(dithiolan-3-yl)pentanoyloxy]propan-2-yl (Z)-octadec-9-enoate (CID 102136371) is 1,3-bis[5-(dithiolan-3-yl)pentanoyloxy]propan-2-yl (Z)-octadec-9-enoate.
What is the SMILES notation for 1,3-bis[5-(dithiolan-3-yl)pentanoyloxy]propan-2-yl (Z)-octadec-9-enoate?
The canonical SMILES for 1,3-bis[5-(dithiolan-3-yl)pentanoyloxy]propan-2-yl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCC1CCSS1)COC(=O)CCCCC1CCSS1.
What is the InChIKey of 1,3-bis[5-(dithiolan-3-yl)pentanoyloxy]propan-2-yl (Z)-octadec-9-enoate?
The InChIKey is RWPQMVFOFRLRHL-KTKRTIGZSA-N. The full InChI is InChI=1S/C37H64O6S4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25-37(40)43-32(30-41-35(38)23-19-17-21-33-26-28-44-46-33)31-42-36(39)24-20-18-22-34-27-29-45-47-34/h9-10,32-34H,2-8,11-31H2,1H3/b10-9-.
What are the key properties of 1,3-bis[5-(dithiolan-3-yl)pentanoyloxy]propan-2-yl (Z)-octadec-9-enoate?
1,3-bis[5-(dithiolan-3-yl)pentanoyloxy]propan-2-yl (Z)-octadec-9-enoate has a molecular weight of 733.18 g/mol, XLogP of 11.45, 30 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[5-(dithiolan-3-yl)pentanoyloxy]propan-2-yl (Z)-octadec-9-enoate is sourced from PubChem (CID 102136371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).