molecular hydrogen;trideca-1,3,5,7,9,11-hexayne;(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one;hydrate

C26H42O2 — CID 158766157

IUPACmolecular hydrogen;trideca-1,3,5,7,9,11-hexayne;(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one;hydrate
SMILESC#CC#CC#CC#CC#CC#CC.CC(=O)/C=C/C1=C(C)CCCC1(C)C.O.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C13H20O.C13H4.H2O.8H2/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14;1-3-5-7-9-11-13-12-10-8-6-4-2;;;;;;;;;/h7-8H,5-6,9H2,1-4H3;1H,2H3;1H2;8*1H/b8-7+;;;;;;;;;;
InChIKeyTUUMRAOUOMBESL-XMSBWPNRSA-N
MW386.62 g/mol
LogP5.46
Rot. Bonds2

About molecular hydrogen;trideca-1,3,5,7,9,11-hexayne;(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one;hydrate

molecular hydrogen;trideca-1,3,5,7,9,11-hexayne;(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one;hydrate (PubChem CID 158766157) has the molecular formula C26H42O2 and a molecular weight of 386.62 g/mol. Its IUPAC name is molecular hydrogen;trideca-1,3,5,7,9,11-hexayne;(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one;hydrate.

Molecular Properties

Compound Namemolecular hydrogen;trideca-1,3,5,7,9,11-hexayne;(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one;hydrate
PubChem CID158766157
Molecular FormulaC26H42O2
Molecular Weight386.62 g/mol
Exact Mass386.32
IUPAC Namemolecular hydrogen;trideca-1,3,5,7,9,11-hexayne;(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one;hydrate
SMILESC#CC#CC#CC#CC#CC#CC.CC(=O)/C=C/C1=C(C)CCCC1(C)C.O.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C13H20O.C13H4.H2O.8H2/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14;1-3-5-7-9-11-13-12-10-8-6-4-2;;;;;;;;;/h7-8H,5-6,9H2,1-4H3;1H,2H3;1H2;8*1H/b8-7+;;;;;;;;;;
InChIKeyTUUMRAOUOMBESL-XMSBWPNRSA-N
XLogP5.46
TPSA48.57 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.62
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
CID 77238031
sodium;(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one;acetate
CID 70627257
carbon monoxide;iron;(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
CID 11759358
pyrazine;(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
CID 67566143
(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoic acid
CID 5383969
2-[(E)-[(Z)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylidene]amino]guanidine
CID 92533713
(4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienal
CID 148810051
(5E,7E,9E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,5,7,9-tetraen-2-one
CID 123976151
(3E,5E,7Z,9E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,5,7,9-tetraen-2-one
CID 157286285
2-[3,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene
CID 54413330
2-[(1E,3E,5E,7E,9E)-3,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene
CID 14991237
(E)-N-methoxy-N-methyl-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enamide
CID 10561866

Frequently Asked Questions

What is the IUPAC name of molecular hydrogen;trideca-1,3,5,7,9,11-hexayne;(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one;hydrate?
The IUPAC name of molecular hydrogen;trideca-1,3,5,7,9,11-hexayne;(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one;hydrate (CID 158766157) is molecular hydrogen;trideca-1,3,5,7,9,11-hexayne;(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one;hydrate.
What is the SMILES notation for molecular hydrogen;trideca-1,3,5,7,9,11-hexayne;(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one;hydrate?
The canonical SMILES for molecular hydrogen;trideca-1,3,5,7,9,11-hexayne;(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one;hydrate is C#CC#CC#CC#CC#CC#CC.CC(=O)/C=C/C1=C(C)CCCC1(C)C.O.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of molecular hydrogen;trideca-1,3,5,7,9,11-hexayne;(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one;hydrate?
The InChIKey is TUUMRAOUOMBESL-XMSBWPNRSA-N. The full InChI is InChI=1S/C13H20O.C13H4.H2O.8H2/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14;1-3-5-7-9-11-13-12-10-8-6-4-2;;;;;;;;;/h7-8H,5-6,9H2,1-4H3;1H,2H3;1H2;8*1H/b8-7+;;;;;;;;;;.
What are the key properties of molecular hydrogen;trideca-1,3,5,7,9,11-hexayne;(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one;hydrate?
molecular hydrogen;trideca-1,3,5,7,9,11-hexayne;(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one;hydrate has a molecular weight of 386.62 g/mol, XLogP of 5.46, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for molecular hydrogen;trideca-1,3,5,7,9,11-hexayne;(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one;hydrate is sourced from PubChem (CID 158766157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).