(3-benzyl-3-methylpenta-1,4-diynyl)benzene

C19H16 — CID 173077955

IUPAC(3-benzyl-3-methylpenta-1,4-diynyl)benzene
SMILESC#CC(C)(C#Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C19H16/c1-3-19(2,16-18-12-8-5-9-13-18)15-14-17-10-6-4-7-11-17/h1,4-13H,16H2,2H3
InChIKeySSXVMUXKPLAWKW-UHFFFAOYSA-N
MW244.34 g/mol
LogP3.92
Rot. Bonds2

About (3-benzyl-3-methylpenta-1,4-diynyl)benzene

(3-benzyl-3-methylpenta-1,4-diynyl)benzene (PubChem CID 173077955) has the molecular formula C19H16 and a molecular weight of 244.34 g/mol. Its IUPAC name is (3-benzyl-3-methylpenta-1,4-diynyl)benzene.

Molecular Properties

Compound Name(3-benzyl-3-methylpenta-1,4-diynyl)benzene
PubChem CID173077955
Molecular FormulaC19H16
Molecular Weight244.34 g/mol
Exact Mass244.13
IUPAC Name(3-benzyl-3-methylpenta-1,4-diynyl)benzene
SMILESC#CC(C)(C#Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C19H16/c1-3-19(2,16-18-12-8-5-9-13-18)15-14-17-10-6-4-7-11-17/h1,4-13H,16H2,2H3
InChIKeySSXVMUXKPLAWKW-UHFFFAOYSA-N
XLogP3.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 53.92
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

2-methyl-1-(4-methylphenyl)-4-phenylbut-3-yn-2-ol
CID 11680385
[2-methyl-2-[(2-methylpropan-2-yl)oxy]but-3-ynyl]benzene
CID 88755300
2,4-diphenylbut-3-yn-2-ylbenzene
CID 13072781
(3-ethyl-1-phenylpenta-1,4-diyn-3-yl)benzene
CID 91281470
3-methyl-1-phenylpent-1-yn-3-amine
CID 127003696
[2-methyl-2-(2-methyl-1-phenylpropan-2-yl)sulfanylpropyl]benzene
CID 66796999
but-2-yne;bis(prop-1-yne);prop-1-ynylbenzene
CID 167573718
3,3-dimethoxybut-1-ynylbenzene
CID 14492597
2-amino-4-phenylbut-3-yn-2-ol
CID 143801475
(3S)-4,4-dimethyl-5-phenylpent-1-yn-3-ol
CID 11665538
prop-1-ynylbenzene
CID 142310164
(2-methyl-1-phenylbut-3-yn-2-yl) acetate
CID 3289917

Frequently Asked Questions

What is the IUPAC name of (3-benzyl-3-methylpenta-1,4-diynyl)benzene?
The IUPAC name of (3-benzyl-3-methylpenta-1,4-diynyl)benzene (CID 173077955) is (3-benzyl-3-methylpenta-1,4-diynyl)benzene.
What is the SMILES notation for (3-benzyl-3-methylpenta-1,4-diynyl)benzene?
The canonical SMILES for (3-benzyl-3-methylpenta-1,4-diynyl)benzene is C#CC(C)(C#Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (3-benzyl-3-methylpenta-1,4-diynyl)benzene?
The InChIKey is SSXVMUXKPLAWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16/c1-3-19(2,16-18-12-8-5-9-13-18)15-14-17-10-6-4-7-11-17/h1,4-13H,16H2,2H3.
What are the key properties of (3-benzyl-3-methylpenta-1,4-diynyl)benzene?
(3-benzyl-3-methylpenta-1,4-diynyl)benzene has a molecular weight of 244.34 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzyl-3-methylpenta-1,4-diynyl)benzene is sourced from PubChem (CID 173077955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).