methane;molecular hydrogen;(2E,6Z)-nona-2,6-dienal;(2E,6E)-nona-2,6-dienal;nona-1,3,5,7-tetrayne;hydrate

C28H48O3 — CID 160723064

IUPACmethane;molecular hydrogen;(2E,6Z)-nona-2,6-dienal;(2E,6E)-nona-2,6-dienal;nona-1,3,5,7-tetrayne;hydrate
SMILESC.C#CC#CC#CC#CC.CC/C=C/CC/C=C/C=O.CC/C=C\CC/C=C/C=O.O.[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/2C9H14O.C9H4.CH4.H2O.5H2/c2*1-2-3-4-5-6-7-8-9-10;1-3-5-7-9-8-6-4-2;;;;;;;/h2*3-4,7-9H,2,5-6H2,1H3;1H,2H3;1H4;1H2;5*1H/b4-3+,8-7+;4-3-,8-7+;;;;;;;;
InChIKeyIVOXOUSPLJOMSD-PPKSYITGSA-N
MW432.69 g/mol
LogP6.67
Rot. Bonds10

About methane;molecular hydrogen;(2E,6Z)-nona-2,6-dienal;(2E,6E)-nona-2,6-dienal;nona-1,3,5,7-tetrayne;hydrate

methane;molecular hydrogen;(2E,6Z)-nona-2,6-dienal;(2E,6E)-nona-2,6-dienal;nona-1,3,5,7-tetrayne;hydrate (PubChem CID 160723064) has the molecular formula C28H48O3 and a molecular weight of 432.69 g/mol. Its IUPAC name is methane;molecular hydrogen;(2E,6Z)-nona-2,6-dienal;(2E,6E)-nona-2,6-dienal;nona-1,3,5,7-tetrayne;hydrate.

Molecular Properties

Compound Namemethane;molecular hydrogen;(2E,6Z)-nona-2,6-dienal;(2E,6E)-nona-2,6-dienal;nona-1,3,5,7-tetrayne;hydrate
PubChem CID160723064
Molecular FormulaC28H48O3
Molecular Weight432.69 g/mol
Exact Mass432.36
IUPAC Namemethane;molecular hydrogen;(2E,6Z)-nona-2,6-dienal;(2E,6E)-nona-2,6-dienal;nona-1,3,5,7-tetrayne;hydrate
SMILESC.C#CC#CC#CC#CC.CC/C=C/CC/C=C/C=O.CC/C=C\CC/C=C/C=O.O.[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/2C9H14O.C9H4.CH4.H2O.5H2/c2*1-2-3-4-5-6-7-8-9-10;1-3-5-7-9-8-6-4-2;;;;;;;/h2*3-4,7-9H,2,5-6H2,1H3;1H,2H3;1H4;1H2;5*1H/b4-3+,8-7+;4-3-,8-7+;;;;;;;;
InChIKeyIVOXOUSPLJOMSD-PPKSYITGSA-N
XLogP6.67
TPSA65.64 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.69
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2E)-nona-2,6-dienal
CID 6992048
(2E,10Z)-trideca-2,10-dienal
CID 129221038
hexa-2,4-dienal;nona-2,6-dienal
CID 175425892
tripentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51-hexacosayne
CID 20755377
pentahexaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63-dotriacontayne
CID 21043403
hentetracontadicta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121,123,125,127,129,131,133,135,137,139,141,143,145,147,149,151,153,155,157,159,161,163,165,167,169,171,173,175,177,179,181,183,185,187,189,191,193,195,197,199,201,203,205,207,209,211,213,215,217,219,221,223,225,227,229,231,233,235,237,239-icosahectayne
CID 59401162
trioctacontahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121,123,125,127,129,131,133,135,137,139,141,143,145,147,149,151,153,155,157,159,161,163,165,167,169,171,173,175,177,179,181-hennonacontayne
CID 123903033
deca-1,3,5,7,9-pentayne;dodeca-2,4,6,8,10-pentayne;hexadeca-2,4,6,8,10,12,14-heptayne;hexa-1,3,5-triyne;octa-2,4,6-triyne;tetradeca-1,3,5,7,9,11,13-heptayne
CID 159349668
tritriacontahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121,123,125,127,129,131-hexahexacontayne
CID 58354339
(2E,4E,8Z,11Z)-tetradeca-2,4,8,11-tetraenal
CID 10081647
(Z)-non-2-en-6,8-diynal
CID 131234800
(E)-pent-2-enal
CID 5364752

Frequently Asked Questions

What is the IUPAC name of methane;molecular hydrogen;(2E,6Z)-nona-2,6-dienal;(2E,6E)-nona-2,6-dienal;nona-1,3,5,7-tetrayne;hydrate?
The IUPAC name of methane;molecular hydrogen;(2E,6Z)-nona-2,6-dienal;(2E,6E)-nona-2,6-dienal;nona-1,3,5,7-tetrayne;hydrate (CID 160723064) is methane;molecular hydrogen;(2E,6Z)-nona-2,6-dienal;(2E,6E)-nona-2,6-dienal;nona-1,3,5,7-tetrayne;hydrate.
What is the SMILES notation for methane;molecular hydrogen;(2E,6Z)-nona-2,6-dienal;(2E,6E)-nona-2,6-dienal;nona-1,3,5,7-tetrayne;hydrate?
The canonical SMILES for methane;molecular hydrogen;(2E,6Z)-nona-2,6-dienal;(2E,6E)-nona-2,6-dienal;nona-1,3,5,7-tetrayne;hydrate is C.C#CC#CC#CC#CC.CC/C=C/CC/C=C/C=O.CC/C=C\CC/C=C/C=O.O.[H][H].[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of methane;molecular hydrogen;(2E,6Z)-nona-2,6-dienal;(2E,6E)-nona-2,6-dienal;nona-1,3,5,7-tetrayne;hydrate?
The InChIKey is IVOXOUSPLJOMSD-PPKSYITGSA-N. The full InChI is InChI=1S/2C9H14O.C9H4.CH4.H2O.5H2/c2*1-2-3-4-5-6-7-8-9-10;1-3-5-7-9-8-6-4-2;;;;;;;/h2*3-4,7-9H,2,5-6H2,1H3;1H,2H3;1H4;1H2;5*1H/b4-3+,8-7+;4-3-,8-7+;;;;;;;;.
What are the key properties of methane;molecular hydrogen;(2E,6Z)-nona-2,6-dienal;(2E,6E)-nona-2,6-dienal;nona-1,3,5,7-tetrayne;hydrate?
methane;molecular hydrogen;(2E,6Z)-nona-2,6-dienal;(2E,6E)-nona-2,6-dienal;nona-1,3,5,7-tetrayne;hydrate has a molecular weight of 432.69 g/mol, XLogP of 6.67, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methane;molecular hydrogen;(2E,6Z)-nona-2,6-dienal;(2E,6E)-nona-2,6-dienal;nona-1,3,5,7-tetrayne;hydrate is sourced from PubChem (CID 160723064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).