azane;ethane;3-ethenyl-6-methylhepta-1,3,5-triene;4-ethyl-2-methyl-1-[(Z)-pent-2-en-4-yn-2-yl]benzene;molecular hydrogen;propan-2-ol;hydrate

C29H53NO2 — CID 153376205

IUPACazane;ethane;3-ethenyl-6-methylhepta-1,3,5-triene;4-ethyl-2-methyl-1-[(Z)-pent-2-en-4-yn-2-yl]benzene;molecular hydrogen;propan-2-ol;hydrate
SMILESC#C/C=C(/C)c1ccc(CC)cc1C.C=CC(C=C)=CC=C(C)C.CC.CC(C)O.N.O.[H][H].[H][H]
InChIInChI=1S/C14H16.C10H14.C3H8O.C2H6.H3N.H2O.2H2/c1-5-7-11(3)14-9-8-13(6-2)10-12(14)4;1-5-10(6-2)8-7-9(3)4;1-3(2)4;1-2;;;;/h1,7-10H,6H2,2-4H3;5-8H,1-2H2,3-4H3;3-4H,1-2H3;1-2H3;1H3;1H2;2*1H/b11-7-;;;;;;;
InChIKeyUKJVXUVVJXSGFV-AEQQJQEXSA-N
MW447.75 g/mol
LogP8.09
Rot. Bonds5

About azane;ethane;3-ethenyl-6-methylhepta-1,3,5-triene;4-ethyl-2-methyl-1-[(Z)-pent-2-en-4-yn-2-yl]benzene;molecular hydrogen;propan-2-ol;hydrate

azane;ethane;3-ethenyl-6-methylhepta-1,3,5-triene;4-ethyl-2-methyl-1-[(Z)-pent-2-en-4-yn-2-yl]benzene;molecular hydrogen;propan-2-ol;hydrate (PubChem CID 153376205) has the molecular formula C29H53NO2 and a molecular weight of 447.75 g/mol. Its IUPAC name is azane;ethane;3-ethenyl-6-methylhepta-1,3,5-triene;4-ethyl-2-methyl-1-[(Z)-pent-2-en-4-yn-2-yl]benzene;molecular hydrogen;propan-2-ol;hydrate.

Molecular Properties

Compound Nameazane;ethane;3-ethenyl-6-methylhepta-1,3,5-triene;4-ethyl-2-methyl-1-[(Z)-pent-2-en-4-yn-2-yl]benzene;molecular hydrogen;propan-2-ol;hydrate
PubChem CID153376205
Molecular FormulaC29H53NO2
Molecular Weight447.75 g/mol
Exact Mass447.41
IUPAC Nameazane;ethane;3-ethenyl-6-methylhepta-1,3,5-triene;4-ethyl-2-methyl-1-[(Z)-pent-2-en-4-yn-2-yl]benzene;molecular hydrogen;propan-2-ol;hydrate
SMILESC#C/C=C(/C)c1ccc(CC)cc1C.C=CC(C=C)=CC=C(C)C.CC.CC(C)O.N.O.[H][H].[H][H]
InChIInChI=1S/C14H16.C10H14.C3H8O.C2H6.H3N.H2O.2H2/c1-5-7-11(3)14-9-8-13(6-2)10-12(14)4;1-5-10(6-2)8-7-9(3)4;1-3(2)4;1-2;;;;/h1,7-10H,6H2,2-4H3;5-8H,1-2H2,3-4H3;3-4H,1-2H3;1-2H3;1H3;1H2;2*1H/b11-7-;;;;;;;
InChIKeyUKJVXUVVJXSGFV-AEQQJQEXSA-N
XLogP8.09
TPSA86.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.75
LogP ≤ 58.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze azane;ethane;3-ethenyl-6-methylhepta-1,3,5-triene;4-ethyl-2-methyl-1-[(Z)-pent-2-en-4-yn-2-yl]benzene;molecular hydrogen;propan-2-ol;hydrate with MolForge

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Related Compounds

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CID 170619616
butan-2-one;ethane;4-ethyl-1,2-dimethylbenzene;2-methylbutane
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ethane;(2R)-2-(5-ethyl-2-methylphenyl)but-3-yn-1-ol
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tert-butyl 4-ethyl-2-methylbenzoate
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[3,6,7,10,11-pentakis[[2-methyl-4-(2-oxobut-3-enyl)benzoyl]oxy]triphenylen-2-yl] 2-methyl-4-(2-oxobut-3-enyl)benzoate
CID 121297884
1-[(Z)-but-2-en-2-yl]-2,4-dimethylbenzene;prop-1-ene
CID 143717580
ethane;2-methylbutan-2-yl 4-(aminomethyl)-2-methylbenzoate;molecular hydrogen
CID 143346324
4-ethyl-N-formyl-2-methyl-N-propylbenzamide
CID 143638016
2,3-dimethylbuta-1,3-diene;ethane;4-ethyl-1,2-dimethylbenzene;3-methylbut-1-ene;3-methylhexane;2-methylpropane;propane
CID 143683737
acetylene;1,4-diethyl-2-methylbenzene;ethane
CID 143147503
2,4-dimethyl-1-[(2Z)-penta-2,4-dien-2-yl]benzene
CID 168947702

Frequently Asked Questions

What is the IUPAC name of azane;ethane;3-ethenyl-6-methylhepta-1,3,5-triene;4-ethyl-2-methyl-1-[(Z)-pent-2-en-4-yn-2-yl]benzene;molecular hydrogen;propan-2-ol;hydrate?
The IUPAC name of azane;ethane;3-ethenyl-6-methylhepta-1,3,5-triene;4-ethyl-2-methyl-1-[(Z)-pent-2-en-4-yn-2-yl]benzene;molecular hydrogen;propan-2-ol;hydrate (CID 153376205) is azane;ethane;3-ethenyl-6-methylhepta-1,3,5-triene;4-ethyl-2-methyl-1-[(Z)-pent-2-en-4-yn-2-yl]benzene;molecular hydrogen;propan-2-ol;hydrate.
What is the SMILES notation for azane;ethane;3-ethenyl-6-methylhepta-1,3,5-triene;4-ethyl-2-methyl-1-[(Z)-pent-2-en-4-yn-2-yl]benzene;molecular hydrogen;propan-2-ol;hydrate?
The canonical SMILES for azane;ethane;3-ethenyl-6-methylhepta-1,3,5-triene;4-ethyl-2-methyl-1-[(Z)-pent-2-en-4-yn-2-yl]benzene;molecular hydrogen;propan-2-ol;hydrate is C#C/C=C(/C)c1ccc(CC)cc1C.C=CC(C=C)=CC=C(C)C.CC.CC(C)O.N.O.[H][H].[H][H].
What is the InChIKey of azane;ethane;3-ethenyl-6-methylhepta-1,3,5-triene;4-ethyl-2-methyl-1-[(Z)-pent-2-en-4-yn-2-yl]benzene;molecular hydrogen;propan-2-ol;hydrate?
The InChIKey is UKJVXUVVJXSGFV-AEQQJQEXSA-N. The full InChI is InChI=1S/C14H16.C10H14.C3H8O.C2H6.H3N.H2O.2H2/c1-5-7-11(3)14-9-8-13(6-2)10-12(14)4;1-5-10(6-2)8-7-9(3)4;1-3(2)4;1-2;;;;/h1,7-10H,6H2,2-4H3;5-8H,1-2H2,3-4H3;3-4H,1-2H3;1-2H3;1H3;1H2;2*1H/b11-7-;;;;;;;.
What are the key properties of azane;ethane;3-ethenyl-6-methylhepta-1,3,5-triene;4-ethyl-2-methyl-1-[(Z)-pent-2-en-4-yn-2-yl]benzene;molecular hydrogen;propan-2-ol;hydrate?
azane;ethane;3-ethenyl-6-methylhepta-1,3,5-triene;4-ethyl-2-methyl-1-[(Z)-pent-2-en-4-yn-2-yl]benzene;molecular hydrogen;propan-2-ol;hydrate has a molecular weight of 447.75 g/mol, XLogP of 8.09, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azane;ethane;3-ethenyl-6-methylhepta-1,3,5-triene;4-ethyl-2-methyl-1-[(Z)-pent-2-en-4-yn-2-yl]benzene;molecular hydrogen;propan-2-ol;hydrate is sourced from PubChem (CID 153376205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).