[(2S)-2-dodecanoyloxy-3-hydroxypropyl] hexadeca-2,4,6,8,10,12,14-heptaynoate;ethanethioic S-acid;molecular hydrogen

C33H62O6S — CID 158956333

About [(2S)-2-dodecanoyloxy-3-hydroxypropyl] hexadeca-2,4,6,8,10,12,14-heptaynoate;ethanethioic S-acid;molecular hydrogen

[(2S)-2-dodecanoyloxy-3-hydroxypropyl] hexadeca-2,4,6,8,10,12,14-heptaynoate;ethanethioic S-acid;molecular hydrogen (PubChem CID 158956333) has the molecular formula C33H62O6S and a molecular weight of 586.92 g/mol. Its IUPAC name is [(2S)-2-dodecanoyloxy-3-hydroxypropyl] hexadeca-2,4,6,8,10,12,14-heptaynoate;ethanethioic S-acid;molecular hydrogen.

Molecular Properties

• Compound Name: [(2S)-2-dodecanoyloxy-3-hydroxypropyl] hexadeca-2,4,6,8,10,12,14-heptaynoate;ethanethioic S-acid;molecular hydrogen
• PubChem CID: 158956333
• Molecular Formula: C33H62O6S
• Molecular Weight: 586.92 g/mol
• Exact Mass: 586.43
• IUPAC Name: [(2S)-2-dodecanoyloxy-3-hydroxypropyl] hexadeca-2,4,6,8,10,12,14-heptaynoate;ethanethioic S-acid;molecular hydrogen
• SMILES: CC#CC#CC#CC#CC#CC#CC#CC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCC.CC(=O)S.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C31H32O5.C2H4OS.13H2/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-30(33)35-28-29(27-32)36-31(34)26-24-22-20-17-12-10-8-6-4-2;1-2(3)4;;;;;;;;;;;;;/h29,32H,4,6,8,10,12,17,20,22,24,26-28H2,1-2H3;1H3,(H,3,4);13*1H/t29-;;;;;;;;;;;;;;/m0............../s1
• InChIKey: JMAXQZFMUVNUAC-BQMRSOOWSA-N
• XLogP: 7.06
• TPSA: 89.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.92
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-dodecanoyloxy-3-hydroxypropyl] hexadeca-2,4,6,8,10,12,14-heptaynoate;ethanethioic S-acid;molecular hydrogen?

The IUPAC name of [(2S)-2-dodecanoyloxy-3-hydroxypropyl] hexadeca-2,4,6,8,10,12,14-heptaynoate;ethanethioic S-acid;molecular hydrogen (CID 158956333) is [(2S)-2-dodecanoyloxy-3-hydroxypropyl] hexadeca-2,4,6,8,10,12,14-heptaynoate;ethanethioic S-acid;molecular hydrogen.

What is the SMILES notation for [(2S)-2-dodecanoyloxy-3-hydroxypropyl] hexadeca-2,4,6,8,10,12,14-heptaynoate;ethanethioic S-acid;molecular hydrogen?

The canonical SMILES for [(2S)-2-dodecanoyloxy-3-hydroxypropyl] hexadeca-2,4,6,8,10,12,14-heptaynoate;ethanethioic S-acid;molecular hydrogen is CC#CC#CC#CC#CC#CC#CC#CC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCC.CC(=O)S.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of [(2S)-2-dodecanoyloxy-3-hydroxypropyl] hexadeca-2,4,6,8,10,12,14-heptaynoate;ethanethioic S-acid;molecular hydrogen?

The InChIKey is JMAXQZFMUVNUAC-BQMRSOOWSA-N. The full InChI is InChI=1S/C31H32O5.C2H4OS.13H2/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-30(33)35-28-29(27-32)36-31(34)26-24-22-20-17-12-10-8-6-4-2;1-2(3)4;;;;;;;;;;;;;/h29,32H,4,6,8,10,12,17,20,22,24,26-28H2,1-2H3;1H3,(H,3,4);13*1H/t29-;;;;;;;;;;;;;;/m0............../s1.

What are the key properties of [(2S)-2-dodecanoyloxy-3-hydroxypropyl] hexadeca-2,4,6,8,10,12,14-heptaynoate;ethanethioic S-acid;molecular hydrogen?

[(2S)-2-dodecanoyloxy-3-hydroxypropyl] hexadeca-2,4,6,8,10,12,14-heptaynoate;ethanethioic S-acid;molecular hydrogen has a molecular weight of 586.92 g/mol, XLogP of 7.06, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-dodecanoyloxy-3-hydroxypropyl] hexadeca-2,4,6,8,10,12,14-heptaynoate;ethanethioic S-acid;molecular hydrogen is sourced from PubChem (CID 158956333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).