7,7-dimethyloct-1-en-5-yn-2-ylbenzene

C16H20 — CID 10680066

IUPAC7,7-dimethyloct-1-en-5-yn-2-ylbenzene
SMILESC=C(CCC#CC(C)(C)C)c1ccccc1
InChIInChI=1S/C16H20/c1-14(15-11-6-5-7-12-15)10-8-9-13-16(2,3)4/h5-7,11-12H,1,8,10H2,2-4H3
InChIKeyYUPBLFPFCCROEU-UHFFFAOYSA-N
MW212.34 g/mol
LogP4.53
Rot. Bonds3

About 7,7-dimethyloct-1-en-5-yn-2-ylbenzene

7,7-dimethyloct-1-en-5-yn-2-ylbenzene (PubChem CID 10680066) has the molecular formula C16H20 and a molecular weight of 212.34 g/mol. Its IUPAC name is 7,7-dimethyloct-1-en-5-yn-2-ylbenzene.

Molecular Properties

Compound Name7,7-dimethyloct-1-en-5-yn-2-ylbenzene
PubChem CID10680066
Molecular FormulaC16H20
Molecular Weight212.34 g/mol
Exact Mass212.16
IUPAC Name7,7-dimethyloct-1-en-5-yn-2-ylbenzene
SMILESC=C(CCC#CC(C)(C)C)c1ccccc1
InChIInChI=1S/C16H20/c1-14(15-11-6-5-7-12-15)10-8-9-13-16(2,3)4/h5-7,11-12H,1,8,10H2,2-4H3
InChIKeyYUPBLFPFCCROEU-UHFFFAOYSA-N
XLogP4.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.34
LogP ≤ 54.53
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

pent-1-en-2-ylbenzene
CID 521761
(2-methoxy-5-phenylhex-5-en-2-yl)benzene
CID 71382828
6-phenylhept-6-en-1-ynyl-tri(propan-2-yl)silane
CID 175036788
(1-ethyl-5-phenylhexa-1,5-dienyl)benzene
CID 57250345
CID 101454794
CID 101454794
trimethoxy(3-phenylbut-3-enyl)silane
CID 66830761
5,5-dimethyl-7-phenyloct-7-enenitrile
CID 175496136
3-methyl-1,3-diphenylnon-4-yn-1-one
CID 102480469
hex-1-en-2-ylbenzene;propan-2-one
CID 142095367
5-methylhept-1-en-2-ylbenzene
CID 90870775
N-methyl-N-(3-phenylbut-3-enyl)aniline
CID 138977624
3-phenylbut-3-enoxysilane
CID 173347407

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyloct-1-en-5-yn-2-ylbenzene?
The IUPAC name of 7,7-dimethyloct-1-en-5-yn-2-ylbenzene (CID 10680066) is 7,7-dimethyloct-1-en-5-yn-2-ylbenzene.
What is the SMILES notation for 7,7-dimethyloct-1-en-5-yn-2-ylbenzene?
The canonical SMILES for 7,7-dimethyloct-1-en-5-yn-2-ylbenzene is C=C(CCC#CC(C)(C)C)c1ccccc1.
What is the InChIKey of 7,7-dimethyloct-1-en-5-yn-2-ylbenzene?
The InChIKey is YUPBLFPFCCROEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20/c1-14(15-11-6-5-7-12-15)10-8-9-13-16(2,3)4/h5-7,11-12H,1,8,10H2,2-4H3.
What are the key properties of 7,7-dimethyloct-1-en-5-yn-2-ylbenzene?
7,7-dimethyloct-1-en-5-yn-2-ylbenzene has a molecular weight of 212.34 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyloct-1-en-5-yn-2-ylbenzene is sourced from PubChem (CID 10680066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).