(2,7-dimethyl-6-phenylocta-2,6-dien-4-yn-3-yl)benzene

C22H22 — CID 625338

IUPAC(2,7-dimethyl-6-phenylocta-2,6-dien-4-yn-3-yl)benzene
SMILESCC(C)=C(C#CC(=C(C)C)c1ccccc1)c1ccccc1
InChIInChI=1S/C22H22/c1-17(2)21(19-11-7-5-8-12-19)15-16-22(18(3)4)20-13-9-6-10-14-20/h5-14H,1-4H3
InChIKeyCMNUOXZWGRAXKF-UHFFFAOYSA-N
MW286.42 g/mol
LogP5.98
Rot. Bonds2

About (2,7-dimethyl-6-phenylocta-2,6-dien-4-yn-3-yl)benzene

(2,7-dimethyl-6-phenylocta-2,6-dien-4-yn-3-yl)benzene (PubChem CID 625338) has the molecular formula C22H22 and a molecular weight of 286.42 g/mol. Its IUPAC name is (2,7-dimethyl-6-phenylocta-2,6-dien-4-yn-3-yl)benzene.

Molecular Properties

Compound Name(2,7-dimethyl-6-phenylocta-2,6-dien-4-yn-3-yl)benzene
PubChem CID625338
Molecular FormulaC22H22
Molecular Weight286.42 g/mol
Exact Mass286.17
IUPAC Name(2,7-dimethyl-6-phenylocta-2,6-dien-4-yn-3-yl)benzene
SMILESCC(C)=C(C#CC(=C(C)C)c1ccccc1)c1ccccc1
InChIInChI=1S/C22H22/c1-17(2)21(19-11-7-5-8-12-19)15-16-22(18(3)4)20-13-9-6-10-14-20/h5-14H,1-4H3
InChIKeyCMNUOXZWGRAXKF-UHFFFAOYSA-N
XLogP5.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.42
LogP ≤ 55.98
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

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CID 91173123
prop-1-en-2-ylbenzene;silane
CID 174724970
ethane;tris(prop-1-en-2-ylbenzene)
CID 161299444
prop-1-en-2-ylbenzene;1,1,2,2-tetrafluoroethene
CID 161134762
(Z)-3-hydroxy-2-methyl-3-phenylprop-2-enenitrile
CID 102248734
[(E)-5,6-diphenyl-10-tri(propan-2-yl)silyldec-5-en-1,3,7,9-tetraynyl]-tri(propan-2-yl)silane
CID 102473895
dilithium;hydride;tetrakis(prop-1-en-2-ylbenzene)
CID 173210084
2-fluoro-1-phenylprop-1-en-1-ol
CID 164853949
[(Z)-3,4-diphenyl-6-tri(propan-2-yl)silylhex-3-en-1,5-diynyl]-tri(propan-2-yl)silane
CID 100967832
[4-methyl-3-(2-phenylethynyl)pent-3-en-1-ynyl]benzene
CID 102191460
4-methylpenta-2,3-dien-2-ylbenzene
CID 10725633
[2-methyl-1-(2-methyl-1-phenylprop-1-enoxy)prop-1-enyl]benzene
CID 57127661

Frequently Asked Questions

What is the IUPAC name of (2,7-dimethyl-6-phenylocta-2,6-dien-4-yn-3-yl)benzene?
The IUPAC name of (2,7-dimethyl-6-phenylocta-2,6-dien-4-yn-3-yl)benzene (CID 625338) is (2,7-dimethyl-6-phenylocta-2,6-dien-4-yn-3-yl)benzene.
What is the SMILES notation for (2,7-dimethyl-6-phenylocta-2,6-dien-4-yn-3-yl)benzene?
The canonical SMILES for (2,7-dimethyl-6-phenylocta-2,6-dien-4-yn-3-yl)benzene is CC(C)=C(C#CC(=C(C)C)c1ccccc1)c1ccccc1.
What is the InChIKey of (2,7-dimethyl-6-phenylocta-2,6-dien-4-yn-3-yl)benzene?
The InChIKey is CMNUOXZWGRAXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22/c1-17(2)21(19-11-7-5-8-12-19)15-16-22(18(3)4)20-13-9-6-10-14-20/h5-14H,1-4H3.
What are the key properties of (2,7-dimethyl-6-phenylocta-2,6-dien-4-yn-3-yl)benzene?
(2,7-dimethyl-6-phenylocta-2,6-dien-4-yn-3-yl)benzene has a molecular weight of 286.42 g/mol, XLogP of 5.98, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2,7-dimethyl-6-phenylocta-2,6-dien-4-yn-3-yl)benzene is sourced from PubChem (CID 625338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).