[(Z)-4-methyl-1-phenyloct-3-en-1-yn-3-yl]benzene

C21H22 — CID 102375518

IUPAC[(Z)-4-methyl-1-phenyloct-3-en-1-yn-3-yl]benzene
SMILESCCCC/C(C)=C(\C#Cc1ccccc1)c1ccccc1
InChIInChI=1S/C21H22/c1-3-4-11-18(2)21(20-14-9-6-10-15-20)17-16-19-12-7-5-8-13-19/h5-10,12-15H,3-4,11H2,1-2H3/b21-18+
InChIKeyIXVSFRKLOLWHCQ-DYTRJAOYSA-N
MW274.41 g/mol
LogP5.70
Rot. Bonds4

About [(Z)-4-methyl-1-phenyloct-3-en-1-yn-3-yl]benzene

[(Z)-4-methyl-1-phenyloct-3-en-1-yn-3-yl]benzene (PubChem CID 102375518) has the molecular formula C21H22 and a molecular weight of 274.41 g/mol. Its IUPAC name is [(Z)-4-methyl-1-phenyloct-3-en-1-yn-3-yl]benzene.

Molecular Properties

Compound Name[(Z)-4-methyl-1-phenyloct-3-en-1-yn-3-yl]benzene
PubChem CID102375518
Molecular FormulaC21H22
Molecular Weight274.41 g/mol
Exact Mass274.17
IUPAC Name[(Z)-4-methyl-1-phenyloct-3-en-1-yn-3-yl]benzene
SMILESCCCC/C(C)=C(\C#Cc1ccccc1)c1ccccc1
InChIInChI=1S/C21H22/c1-3-4-11-18(2)21(20-14-9-6-10-15-20)17-16-19-12-7-5-8-13-19/h5-10,12-15H,3-4,11H2,1-2H3/b21-18+
InChIKeyIXVSFRKLOLWHCQ-DYTRJAOYSA-N
XLogP5.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.41
LogP ≤ 55.70
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)-3-butyl-4-(2-phenylethynyl)oct-3-en-1-ynyl]benzene
CID 10925864
4-[(Z)-4-methyl-3-phenylhex-3-en-1-ynyl]aniline
CID 102375519
(2-methyl-1-phenylhept-1-enyl)benzene
CID 173231724
(Z)-3-methyl-2-phenylundec-2-enoic acid
CID 152642360
ethane;1-phenylpentan-1-one
CID 143728184
hex-1-en-2-ylbenzene;propan-2-one
CID 142095367
oct-1-en-3-yn-2-ylbenzene
CID 86242377
[(Z)-3-ethyl-4-methyldec-3-en-1,5-diynyl]benzene
CID 11807093
[(E)-4-ethyl-3-(trifluoromethyl)oct-3-en-1-ynyl]benzene
CID 159391346
[3-butyl-4,5-dimethylidene-6-(2-phenylethynyl)dec-1-ynyl]benzene
CID 12964189
[(E)-hept-2-en-3-yl]benzene
CID 14568345
butyl 3-phenylprop-2-ynoate
CID 11769566

Frequently Asked Questions

What is the IUPAC name of [(Z)-4-methyl-1-phenyloct-3-en-1-yn-3-yl]benzene?
The IUPAC name of [(Z)-4-methyl-1-phenyloct-3-en-1-yn-3-yl]benzene (CID 102375518) is [(Z)-4-methyl-1-phenyloct-3-en-1-yn-3-yl]benzene.
What is the SMILES notation for [(Z)-4-methyl-1-phenyloct-3-en-1-yn-3-yl]benzene?
The canonical SMILES for [(Z)-4-methyl-1-phenyloct-3-en-1-yn-3-yl]benzene is CCCC/C(C)=C(\C#Cc1ccccc1)c1ccccc1.
What is the InChIKey of [(Z)-4-methyl-1-phenyloct-3-en-1-yn-3-yl]benzene?
The InChIKey is IXVSFRKLOLWHCQ-DYTRJAOYSA-N. The full InChI is InChI=1S/C21H22/c1-3-4-11-18(2)21(20-14-9-6-10-15-20)17-16-19-12-7-5-8-13-19/h5-10,12-15H,3-4,11H2,1-2H3/b21-18+.
What are the key properties of [(Z)-4-methyl-1-phenyloct-3-en-1-yn-3-yl]benzene?
[(Z)-4-methyl-1-phenyloct-3-en-1-yn-3-yl]benzene has a molecular weight of 274.41 g/mol, XLogP of 5.70, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-4-methyl-1-phenyloct-3-en-1-yn-3-yl]benzene is sourced from PubChem (CID 102375518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).