[(2S)-1-hydroxy-5-oxohexan-2-yl] pentadeca-2,4,6,8,10,12,14-heptaynoate;molecular hydrogen

C21H38O4 — CID 160973297

IUPAC[(2S)-1-hydroxy-5-oxohexan-2-yl] pentadeca-2,4,6,8,10,12,14-heptaynoate;molecular hydrogen
SMILESC#CC#CC#CC#CC#CC#CC#CC(=O)O[C@H](CO)CCC(C)=O.[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/C21H12O4.13H2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-21(24)25-20(18-22)17-16-19(2)23;;;;;;;;;;;;;/h1,20,22H,16-18H2,2H3;13*1H/t20-;;;;;;;;;;;;;/m0............./s1
InChIKeySYNQYCBQEKHRJI-JHJPUMIDSA-N
MW354.53 g/mol
LogP3.11
Rot. Bonds5

About [(2S)-1-hydroxy-5-oxohexan-2-yl] pentadeca-2,4,6,8,10,12,14-heptaynoate;molecular hydrogen

[(2S)-1-hydroxy-5-oxohexan-2-yl] pentadeca-2,4,6,8,10,12,14-heptaynoate;molecular hydrogen (PubChem CID 160973297) has the molecular formula C21H38O4 and a molecular weight of 354.53 g/mol. Its IUPAC name is [(2S)-1-hydroxy-5-oxohexan-2-yl] pentadeca-2,4,6,8,10,12,14-heptaynoate;molecular hydrogen.

Molecular Properties

Compound Name[(2S)-1-hydroxy-5-oxohexan-2-yl] pentadeca-2,4,6,8,10,12,14-heptaynoate;molecular hydrogen
PubChem CID160973297
Molecular FormulaC21H38O4
Molecular Weight354.53 g/mol
Exact Mass354.28
IUPAC Name[(2S)-1-hydroxy-5-oxohexan-2-yl] pentadeca-2,4,6,8,10,12,14-heptaynoate;molecular hydrogen
SMILESC#CC#CC#CC#CC#CC#CC#CC(=O)O[C@H](CO)CCC(C)=O.[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/C21H12O4.13H2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-21(24)25-20(18-22)17-16-19(2)23;;;;;;;;;;;;;/h1,20,22H,16-18H2,2H3;13*1H/t20-;;;;;;;;;;;;;/m0............./s1
InChIKeySYNQYCBQEKHRJI-JHJPUMIDSA-N
XLogP3.11
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.53
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2S)-1-hydroxy-5-oxohexan-2-yl] pentadeca-2,4,6,8,10,12,14-heptaynoate;molecular hydrogen with MolForge

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Related Compounds

[(2R)-1-hydroxy-3-(hydroxymethoxy)propan-2-yl] pentadeca-2,4,6,8,10,12,14-heptaynoate
CID 59520714
azane;[(2R)-3-hydroxy-2-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropyl] hexadeca-2,4,6,8,10,12,14-heptaynoate;molecular hydrogen
CID 158161340
acetamide;[(2S)-2-dodecanoyloxy-3-hydroxypropyl] trideca-2,4,6,8,10,12-hexaynoate;molecular hydrogen
CID 159671221
ethanethioic S-acid;[(2S)-1-hydroxy-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropan-2-yl] pentadecanoate;molecular hydrogen
CID 159988484
ethanethioic S-acid;[(2S)-1-hydroxy-3-trideca-2,4,6,8,10,12-hexaynoyloxypropan-2-yl] tridecanoate;molecular hydrogen
CID 161384016
azane;[(2S)-1-hydroxy-3-trideca-2,4,6,8,10,12-hexaynoyloxypropan-2-yl] tridecanoate;molecular hydrogen
CID 160620006
[(2S)-1-(hydroxymethoxy)-3-phosphonooxypropan-2-yl] trideca-2,4,6,8,10,12-hexaynoate
CID 59521212
[(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
disodium;[(2R)-2-nona-2,4,6,8-tetraynoyloxy-3-undeca-2,4,6,8,10-pentaynoyloxypropyl] phosphate
CID 59520941
[(2R)-1-phosphonooxy-3-tetradeca-2,4,6,8,10,12-hexaynoyloxypropan-2-yl] heptadeca-2,4,6,8,10,12,14,16-octaynoate
CID 59521540
[(2R)-2-nona-2,4,6,8-tetraynoyloxy-3-phosphonooxypropyl] deca-2,4,6,8-tetraynoate
CID 59521628

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-hydroxy-5-oxohexan-2-yl] pentadeca-2,4,6,8,10,12,14-heptaynoate;molecular hydrogen?
The IUPAC name of [(2S)-1-hydroxy-5-oxohexan-2-yl] pentadeca-2,4,6,8,10,12,14-heptaynoate;molecular hydrogen (CID 160973297) is [(2S)-1-hydroxy-5-oxohexan-2-yl] pentadeca-2,4,6,8,10,12,14-heptaynoate;molecular hydrogen.
What is the SMILES notation for [(2S)-1-hydroxy-5-oxohexan-2-yl] pentadeca-2,4,6,8,10,12,14-heptaynoate;molecular hydrogen?
The canonical SMILES for [(2S)-1-hydroxy-5-oxohexan-2-yl] pentadeca-2,4,6,8,10,12,14-heptaynoate;molecular hydrogen is C#CC#CC#CC#CC#CC#CC#CC(=O)O[C@H](CO)CCC(C)=O.[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)-1-hydroxy-5-oxohexan-2-yl] pentadeca-2,4,6,8,10,12,14-heptaynoate;molecular hydrogen?
The InChIKey is SYNQYCBQEKHRJI-JHJPUMIDSA-N. The full InChI is InChI=1S/C21H12O4.13H2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-21(24)25-20(18-22)17-16-19(2)23;;;;;;;;;;;;;/h1,20,22H,16-18H2,2H3;13*1H/t20-;;;;;;;;;;;;;/m0............./s1.
What are the key properties of [(2S)-1-hydroxy-5-oxohexan-2-yl] pentadeca-2,4,6,8,10,12,14-heptaynoate;molecular hydrogen?
[(2S)-1-hydroxy-5-oxohexan-2-yl] pentadeca-2,4,6,8,10,12,14-heptaynoate;molecular hydrogen has a molecular weight of 354.53 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-hydroxy-5-oxohexan-2-yl] pentadeca-2,4,6,8,10,12,14-heptaynoate;molecular hydrogen is sourced from PubChem (CID 160973297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).