[3-butyl-4,5-dimethylidene-6-(2-phenylethynyl)dec-1-ynyl]benzene

C30H34 — CID 12964189

IUPAC[3-butyl-4,5-dimethylidene-6-(2-phenylethynyl)dec-1-ynyl]benzene
SMILESC=C(C(=C)C(C#Cc1ccccc1)CCCC)C(C#Cc1ccccc1)CCCC
InChIInChI=1S/C30H34/c1-5-7-19-29(23-21-27-15-11-9-12-16-27)25(3)26(4)30(20-8-6-2)24-22-28-17-13-10-14-18-28/h9-18,29-30H,3-8,19-20H2,1-2H3
InChIKeyKMLLFZHLUAZEEW-UHFFFAOYSA-N
MW394.60 g/mol
LogP7.82
Rot. Bonds9

About [3-butyl-4,5-dimethylidene-6-(2-phenylethynyl)dec-1-ynyl]benzene

[3-butyl-4,5-dimethylidene-6-(2-phenylethynyl)dec-1-ynyl]benzene (PubChem CID 12964189) has the molecular formula C30H34 and a molecular weight of 394.60 g/mol. Its IUPAC name is [3-butyl-4,5-dimethylidene-6-(2-phenylethynyl)dec-1-ynyl]benzene.

Molecular Properties

Compound Name[3-butyl-4,5-dimethylidene-6-(2-phenylethynyl)dec-1-ynyl]benzene
PubChem CID12964189
Molecular FormulaC30H34
Molecular Weight394.60 g/mol
Exact Mass394.27
IUPAC Name[3-butyl-4,5-dimethylidene-6-(2-phenylethynyl)dec-1-ynyl]benzene
SMILESC=C(C(=C)C(C#Cc1ccccc1)CCCC)C(C#Cc1ccccc1)CCCC
InChIInChI=1S/C30H34/c1-5-7-19-29(23-21-27-15-11-9-12-16-27)25(3)26(4)30(20-8-6-2)24-22-28-17-13-10-14-18-28/h9-18,29-30H,3-8,19-20H2,1-2H3
InChIKeyKMLLFZHLUAZEEW-UHFFFAOYSA-N
XLogP7.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.60
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-(1-phenylhept-1-yn-3-yl)hydroxylamine
CID 101462784
(3S,5R)-1-phenylundec-1-yne-3,5-diol
CID 101380795
3-fluorohex-1-ynylbenzene
CID 135044273
tributyl(1-phenylethenyl)phosphanium
CID 71320893
1-(4-phenylphenyl)oct-1-yn-3-ol
CID 146002722
but-1-ynylbenzene;2-methylprop-1-ene
CID 164573656
3-dodecylsulfanylbut-1-ynylbenzene
CID 135016817
4-(1-phenylhept-1-yn-3-yl)morpholine
CID 101430696
3-pentylundeca-1,4-diynylbenzene
CID 164898944
[(Z)-3-butyl-4-(2-phenylethynyl)oct-3-en-1-ynyl]benzene
CID 10925864
[(Z)-4-methyl-1-phenyloct-3-en-1-yn-3-yl]benzene
CID 102375518
(3S)-N-benzyl-1-phenyl-N-prop-2-enylhept-1-yn-3-amine
CID 15527138

Frequently Asked Questions

What is the IUPAC name of [3-butyl-4,5-dimethylidene-6-(2-phenylethynyl)dec-1-ynyl]benzene?
The IUPAC name of [3-butyl-4,5-dimethylidene-6-(2-phenylethynyl)dec-1-ynyl]benzene (CID 12964189) is [3-butyl-4,5-dimethylidene-6-(2-phenylethynyl)dec-1-ynyl]benzene.
What is the SMILES notation for [3-butyl-4,5-dimethylidene-6-(2-phenylethynyl)dec-1-ynyl]benzene?
The canonical SMILES for [3-butyl-4,5-dimethylidene-6-(2-phenylethynyl)dec-1-ynyl]benzene is C=C(C(=C)C(C#Cc1ccccc1)CCCC)C(C#Cc1ccccc1)CCCC.
What is the InChIKey of [3-butyl-4,5-dimethylidene-6-(2-phenylethynyl)dec-1-ynyl]benzene?
The InChIKey is KMLLFZHLUAZEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34/c1-5-7-19-29(23-21-27-15-11-9-12-16-27)25(3)26(4)30(20-8-6-2)24-22-28-17-13-10-14-18-28/h9-18,29-30H,3-8,19-20H2,1-2H3.
What are the key properties of [3-butyl-4,5-dimethylidene-6-(2-phenylethynyl)dec-1-ynyl]benzene?
[3-butyl-4,5-dimethylidene-6-(2-phenylethynyl)dec-1-ynyl]benzene has a molecular weight of 394.60 g/mol, XLogP of 7.82, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [3-butyl-4,5-dimethylidene-6-(2-phenylethynyl)dec-1-ynyl]benzene is sourced from PubChem (CID 12964189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).