[(Z)-3-butyl-4-(2-phenylethynyl)oct-3-en-1-ynyl]benzene

C26H28 — CID 10925864

IUPAC[(Z)-3-butyl-4-(2-phenylethynyl)oct-3-en-1-ynyl]benzene
SMILESCCCC/C(C#Cc1ccccc1)=C(/C#Cc1ccccc1)CCCC
InChIInChI=1S/C26H28/c1-3-5-17-25(21-19-23-13-9-7-10-14-23)26(18-6-4-2)22-20-24-15-11-8-12-16-24/h7-16H,3-6,17-18H2,1-2H3/b26-25-
InChIKeyVUDMOSAYDVYTBQ-QPLCGJKRSA-N
MW340.51 g/mol
LogP6.77
Rot. Bonds6

About [(Z)-3-butyl-4-(2-phenylethynyl)oct-3-en-1-ynyl]benzene

[(Z)-3-butyl-4-(2-phenylethynyl)oct-3-en-1-ynyl]benzene (PubChem CID 10925864) has the molecular formula C26H28 and a molecular weight of 340.51 g/mol. Its IUPAC name is [(Z)-3-butyl-4-(2-phenylethynyl)oct-3-en-1-ynyl]benzene.

Molecular Properties

Compound Name[(Z)-3-butyl-4-(2-phenylethynyl)oct-3-en-1-ynyl]benzene
PubChem CID10925864
Molecular FormulaC26H28
Molecular Weight340.51 g/mol
Exact Mass340.22
IUPAC Name[(Z)-3-butyl-4-(2-phenylethynyl)oct-3-en-1-ynyl]benzene
SMILESCCCC/C(C#Cc1ccccc1)=C(/C#Cc1ccccc1)CCCC
InChIInChI=1S/C26H28/c1-3-5-17-25(21-19-23-13-9-7-10-14-23)26(18-6-4-2)22-20-24-15-11-8-12-16-24/h7-16H,3-6,17-18H2,1-2H3/b26-25-
InChIKeyVUDMOSAYDVYTBQ-QPLCGJKRSA-N
XLogP6.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.51
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

[(Z)-4-methyl-1-phenyloct-3-en-1-yn-3-yl]benzene
CID 102375518
[(Z)-3-ethyl-4-methyldec-3-en-1,5-diynyl]benzene
CID 11807093
[(Z)-4-(2-phenylethenyl)-3-propylhept-3-en-1-ynyl]benzene
CID 11029415
[(E)-4-ethyl-3-(trifluoromethyl)oct-3-en-1-ynyl]benzene
CID 159391346
(E)-4,5-bis(2-phenylethynyl)oct-4-enedinitrile
CID 134977334
butyl 3-phenylprop-2-ynoate
CID 11769566
N-butyl-3-phenylprop-2-ynamide
CID 141247412
(3S)-3-ethyl-1-phenylhept-1-yn-3-ol
CID 7010443
N-hexyl-3-phenylprop-2-ynamide
CID 155936824
2-methylidene-4-phenylbut-3-yn-1-ol
CID 10534945
tridec-1-ynylbenzene
CID 19991064
methyl (2E)-2-(3-phenylprop-2-ynylidene)hexanoate
CID 10331988

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-butyl-4-(2-phenylethynyl)oct-3-en-1-ynyl]benzene?
The IUPAC name of [(Z)-3-butyl-4-(2-phenylethynyl)oct-3-en-1-ynyl]benzene (CID 10925864) is [(Z)-3-butyl-4-(2-phenylethynyl)oct-3-en-1-ynyl]benzene.
What is the SMILES notation for [(Z)-3-butyl-4-(2-phenylethynyl)oct-3-en-1-ynyl]benzene?
The canonical SMILES for [(Z)-3-butyl-4-(2-phenylethynyl)oct-3-en-1-ynyl]benzene is CCCC/C(C#Cc1ccccc1)=C(/C#Cc1ccccc1)CCCC.
What is the InChIKey of [(Z)-3-butyl-4-(2-phenylethynyl)oct-3-en-1-ynyl]benzene?
The InChIKey is VUDMOSAYDVYTBQ-QPLCGJKRSA-N. The full InChI is InChI=1S/C26H28/c1-3-5-17-25(21-19-23-13-9-7-10-14-23)26(18-6-4-2)22-20-24-15-11-8-12-16-24/h7-16H,3-6,17-18H2,1-2H3/b26-25-.
What are the key properties of [(Z)-3-butyl-4-(2-phenylethynyl)oct-3-en-1-ynyl]benzene?
[(Z)-3-butyl-4-(2-phenylethynyl)oct-3-en-1-ynyl]benzene has a molecular weight of 340.51 g/mol, XLogP of 6.77, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-butyl-4-(2-phenylethynyl)oct-3-en-1-ynyl]benzene is sourced from PubChem (CID 10925864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).