azane;[(2S)-1-dodeca-2,4,6,8,10-pentaynoyloxy-3-hydroxypropan-2-yl] tridecanoate;molecular hydrogen

C28H55NO5 — CID 160762380

IUPACazane;[(2S)-1-dodeca-2,4,6,8,10-pentaynoyloxy-3-hydroxypropan-2-yl] tridecanoate;molecular hydrogen
SMILESCC#CC#CC#CC#CC#CC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCC.N.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C28H34O5.H3N.9H2/c1-3-5-7-9-11-13-15-17-19-21-23-28(31)33-26(24-29)25-32-27(30)22-20-18-16-14-12-10-8-6-4-2;;;;;;;;;;/h26,29H,3,5,7,9,11,13,15,17,19,21,23-25H2,1-2H3;1H3;9*1H/t26-;;;;;;;;;;/m0........../s1
InChIKeyTUFZHPDXNAEAGA-AYOMNSONSA-N
MW485.75 g/mol
LogP6.16
Rot. Bonds15

About azane;[(2S)-1-dodeca-2,4,6,8,10-pentaynoyloxy-3-hydroxypropan-2-yl] tridecanoate;molecular hydrogen

azane;[(2S)-1-dodeca-2,4,6,8,10-pentaynoyloxy-3-hydroxypropan-2-yl] tridecanoate;molecular hydrogen (PubChem CID 160762380) has the molecular formula C28H55NO5 and a molecular weight of 485.75 g/mol. Its IUPAC name is azane;[(2S)-1-dodeca-2,4,6,8,10-pentaynoyloxy-3-hydroxypropan-2-yl] tridecanoate;molecular hydrogen.

Molecular Properties

Compound Nameazane;[(2S)-1-dodeca-2,4,6,8,10-pentaynoyloxy-3-hydroxypropan-2-yl] tridecanoate;molecular hydrogen
PubChem CID160762380
Molecular FormulaC28H55NO5
Molecular Weight485.75 g/mol
Exact Mass485.41
IUPAC Nameazane;[(2S)-1-dodeca-2,4,6,8,10-pentaynoyloxy-3-hydroxypropan-2-yl] tridecanoate;molecular hydrogen
SMILESCC#CC#CC#CC#CC#CC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCC.N.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C28H34O5.H3N.9H2/c1-3-5-7-9-11-13-15-17-19-21-23-28(31)33-26(24-29)25-32-27(30)22-20-18-16-14-12-10-8-6-4-2;;;;;;;;;;/h26,29H,3,5,7,9,11,13,15,17,19,21,23-25H2,1-2H3;1H3;9*1H/t26-;;;;;;;;;;/m0........../s1
InChIKeyTUFZHPDXNAEAGA-AYOMNSONSA-N
XLogP6.16
TPSA107.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.75
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 azane;[(2S)-1-dodeca-2,4,6,8,10-pentaynoyloxy-3-hydroxypropan-2-yl] tridecanoate;molecular hydrogen with MolForge

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Related Compounds

[(2S)-2-dodecanoyloxy-3-hydroxypropyl] hexadeca-2,4,6,8,10,12,14-heptaynoate;molecular hydrogen;sulfane
CID 158243664
[(2S)-1-hydroxy-3-tetradeca-2,4,6,8,10,12-hexaynoyloxypropan-2-yl] tetradecanoate;molecular hydrogen;sulfane
CID 158210184
[(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;azane;[(2S)-3-hexadeca-2,4,6,8,10,12,14-heptaynoyloxy-2-tridecanoyloxypropyl] phosphate;molecular hydrogen
CID 157095441
ethanethioic S-acid;[(2S)-1-hydroxy-3-trideca-2,4,6,8,10,12-hexaynoyloxypropan-2-yl] tridecanoate;molecular hydrogen
CID 161384016

Frequently Asked Questions

What is the IUPAC name of azane;[(2S)-1-dodeca-2,4,6,8,10-pentaynoyloxy-3-hydroxypropan-2-yl] tridecanoate;molecular hydrogen?
The IUPAC name of azane;[(2S)-1-dodeca-2,4,6,8,10-pentaynoyloxy-3-hydroxypropan-2-yl] tridecanoate;molecular hydrogen (CID 160762380) is azane;[(2S)-1-dodeca-2,4,6,8,10-pentaynoyloxy-3-hydroxypropan-2-yl] tridecanoate;molecular hydrogen.
What is the SMILES notation for azane;[(2S)-1-dodeca-2,4,6,8,10-pentaynoyloxy-3-hydroxypropan-2-yl] tridecanoate;molecular hydrogen?
The canonical SMILES for azane;[(2S)-1-dodeca-2,4,6,8,10-pentaynoyloxy-3-hydroxypropan-2-yl] tridecanoate;molecular hydrogen is CC#CC#CC#CC#CC#CC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCC.N.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of azane;[(2S)-1-dodeca-2,4,6,8,10-pentaynoyloxy-3-hydroxypropan-2-yl] tridecanoate;molecular hydrogen?
The InChIKey is TUFZHPDXNAEAGA-AYOMNSONSA-N. The full InChI is InChI=1S/C28H34O5.H3N.9H2/c1-3-5-7-9-11-13-15-17-19-21-23-28(31)33-26(24-29)25-32-27(30)22-20-18-16-14-12-10-8-6-4-2;;;;;;;;;;/h26,29H,3,5,7,9,11,13,15,17,19,21,23-25H2,1-2H3;1H3;9*1H/t26-;;;;;;;;;;/m0........../s1.
What are the key properties of azane;[(2S)-1-dodeca-2,4,6,8,10-pentaynoyloxy-3-hydroxypropan-2-yl] tridecanoate;molecular hydrogen?
azane;[(2S)-1-dodeca-2,4,6,8,10-pentaynoyloxy-3-hydroxypropan-2-yl] tridecanoate;molecular hydrogen has a molecular weight of 485.75 g/mol, XLogP of 6.16, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azane;[(2S)-1-dodeca-2,4,6,8,10-pentaynoyloxy-3-hydroxypropan-2-yl] tridecanoate;molecular hydrogen is sourced from PubChem (CID 160762380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).