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

C31H60O5S — CID 158243664

IUPAC[(2S)-2-dodecanoyloxy-3-hydroxypropyl] hexadeca-2,4,6,8,10,12,14-heptaynoate;molecular hydrogen;sulfane
SMILESCC#CC#CC#CC#CC#CC#CC#CC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCC.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]
InChIInChI=1S/C31H32O5.H2S.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;;;;;;;;;;;;;;/h29,32H,4,6,8,10,12,17,20,22,24,26-28H2,1-2H3;1H2;13*1H/t29-;;;;;;;;;;;;;;/m0............../s1
InChIKeyGFWAEBUKKDHSOH-BQMRSOOWSA-N
MW544.88 g/mol
LogP6.71
Rot. Bonds14

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

[(2S)-2-dodecanoyloxy-3-hydroxypropyl] hexadeca-2,4,6,8,10,12,14-heptaynoate;molecular hydrogen;sulfane (PubChem CID 158243664) has the molecular formula C31H60O5S and a molecular weight of 544.88 g/mol. Its IUPAC name is [(2S)-2-dodecanoyloxy-3-hydroxypropyl] hexadeca-2,4,6,8,10,12,14-heptaynoate;molecular hydrogen;sulfane.

Molecular Properties

Compound Name[(2S)-2-dodecanoyloxy-3-hydroxypropyl] hexadeca-2,4,6,8,10,12,14-heptaynoate;molecular hydrogen;sulfane
PubChem CID158243664
Molecular FormulaC31H60O5S
Molecular Weight544.88 g/mol
Exact Mass544.42
IUPAC Name[(2S)-2-dodecanoyloxy-3-hydroxypropyl] hexadeca-2,4,6,8,10,12,14-heptaynoate;molecular hydrogen;sulfane
SMILESCC#CC#CC#CC#CC#CC#CC#CC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCC.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]
InChIInChI=1S/C31H32O5.H2S.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;;;;;;;;;;;;;;/h29,32H,4,6,8,10,12,17,20,22,24,26-28H2,1-2H3;1H2;13*1H/t29-;;;;;;;;;;;;;;/m0............../s1
InChIKeyGFWAEBUKKDHSOH-BQMRSOOWSA-N
XLogP6.71
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.88
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2S)-2-dodecanoyloxy-3-hydroxypropyl] hexadeca-2,4,6,8,10,12,14-heptaynoate;molecular hydrogen;sulfane with MolForge

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Related Compounds

[(2S)-1-hydroxy-3-tetradeca-2,4,6,8,10,12-hexaynoyloxypropan-2-yl] tetradecanoate;molecular hydrogen;sulfane
CID 158210184
azane;[(2S)-1-dodeca-2,4,6,8,10-pentaynoyloxy-3-hydroxypropan-2-yl] tridecanoate;molecular hydrogen
CID 160762380
[(2R)-2-dodecanoyloxy-3-hydroxypropyl] hexadeca-2,4,6,8,10,12,14-heptaynoate
CID 59520986
[(2S)-2-dodecanoyloxy-3-hydroxypropyl] hexadeca-2,4,6,8,10,12,14-heptaynoate;ethanethioic S-acid;molecular hydrogen
CID 158956333
ethanethioic S-acid;[(2S)-3-hydroxy-2-pentadecanoyloxypropyl] hexadeca-2,4,6,8,10,12,14-heptaynoate;molecular hydrogen
CID 160762013
ethanethioic S-acid;[(2S)-1-hydroxy-3-tetradeca-2,4,6,8,10,12-hexaynoyloxypropan-2-yl] hexadecanoate;molecular hydrogen
CID 158408473
azane;[(2S)-1-hydroxy-3-trideca-2,4,6,8,10,12-hexaynoyloxypropan-2-yl] tridecanoate;molecular hydrogen
CID 160620006
[(2R)-3-hydroxy-2-tridecanoyloxypropyl] pentadeca-2,4,6,8,10,12,14-heptaynoate
CID 59520720
[(2R)-1-hydroxy-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropan-2-yl] hexadecanoate
CID 59520895
acetamide;[(2S)-2-dodecanoyloxy-3-hydroxypropyl] trideca-2,4,6,8,10,12-hexaynoate;molecular hydrogen
CID 159671221
disodium;molecular hydrogen;sulfane;[(2S)-3-tetradeca-2,4,6,8,10,12-hexaynoyloxy-2-undecanoyloxypropyl] phosphate
CID 159046178
disodium;molecular hydrogen;[(2S)-3-octa-2,4,6-triynoyloxy-2-tetradecanoyloxypropyl] phosphate;sulfane
CID 162218539

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-dodecanoyloxy-3-hydroxypropyl] hexadeca-2,4,6,8,10,12,14-heptaynoate;molecular hydrogen;sulfane?
The IUPAC name of [(2S)-2-dodecanoyloxy-3-hydroxypropyl] hexadeca-2,4,6,8,10,12,14-heptaynoate;molecular hydrogen;sulfane (CID 158243664) is [(2S)-2-dodecanoyloxy-3-hydroxypropyl] hexadeca-2,4,6,8,10,12,14-heptaynoate;molecular hydrogen;sulfane.
What is the SMILES notation for [(2S)-2-dodecanoyloxy-3-hydroxypropyl] hexadeca-2,4,6,8,10,12,14-heptaynoate;molecular hydrogen;sulfane?
The canonical SMILES for [(2S)-2-dodecanoyloxy-3-hydroxypropyl] hexadeca-2,4,6,8,10,12,14-heptaynoate;molecular hydrogen;sulfane is CC#CC#CC#CC#CC#CC#CC#CC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCC.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;molecular hydrogen;sulfane?
The InChIKey is GFWAEBUKKDHSOH-BQMRSOOWSA-N. The full InChI is InChI=1S/C31H32O5.H2S.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;;;;;;;;;;;;;;/h29,32H,4,6,8,10,12,17,20,22,24,26-28H2,1-2H3;1H2;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;molecular hydrogen;sulfane?
[(2S)-2-dodecanoyloxy-3-hydroxypropyl] hexadeca-2,4,6,8,10,12,14-heptaynoate;molecular hydrogen;sulfane has a molecular weight of 544.88 g/mol, XLogP of 6.71, 14 rotatable bonds, 1 hydrogen bond donors, and 5 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;molecular hydrogen;sulfane is sourced from PubChem (CID 158243664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).