2-hept-1-yn-3-yl-1,3-dimethylbenzene

C15H20 — CID 173045974

IUPAC2-hept-1-yn-3-yl-1,3-dimethylbenzene
SMILESC#CC(CCCC)c1c(C)cccc1C
InChIInChI=1S/C15H20/c1-5-7-11-14(6-2)15-12(3)9-8-10-13(15)4/h2,8-10,14H,5,7,11H2,1,3-4H3
InChIKeyLJDRTUSVNKLCBW-UHFFFAOYSA-N
MW200.32 g/mol
LogP4.21
Rot. Bonds4

About 2-hept-1-yn-3-yl-1,3-dimethylbenzene

2-hept-1-yn-3-yl-1,3-dimethylbenzene (PubChem CID 173045974) has the molecular formula C15H20 and a molecular weight of 200.32 g/mol. Its IUPAC name is 2-hept-1-yn-3-yl-1,3-dimethylbenzene.

Molecular Properties

Compound Name2-hept-1-yn-3-yl-1,3-dimethylbenzene
PubChem CID173045974
Molecular FormulaC15H20
Molecular Weight200.32 g/mol
Exact Mass200.16
IUPAC Name2-hept-1-yn-3-yl-1,3-dimethylbenzene
SMILESC#CC(CCCC)c1c(C)cccc1C
InChIInChI=1S/C15H20/c1-5-7-11-14(6-2)15-12(3)9-8-10-13(15)4/h2,8-10,14H,5,7,11H2,1,3-4H3
InChIKeyLJDRTUSVNKLCBW-UHFFFAOYSA-N
XLogP4.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.32
LogP ≤ 54.21
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

1,2,3,4,5-pentamethyl-6-oct-1-yn-3-ylbenzene
CID 173046007
2-[(2S)-2-(2,6-dimethylphenyl)heptan-3-yl]-1,3-dimethylbenzene
CID 159901603
1,3-dimethyl-2-octan-3-ylbenzene
CID 144744268
2-(2,6-dimethylphenyl)hexanoic acid
CID 66815407
1-(2,6-dimethylphenyl)-N-ethylhexan-1-amine
CID 114027005
1-oct-1-yn-3-yl-4-propan-2-ylbenzene
CID 173045968
(1R)-1-(2-chloro-6-methylphenyl)hexan-1-amine;hydrochloride
CID 171210725
1-(2,6-dimethylphenyl)butan-1-amine
CID 55283008
1-butyl-3-methyl-2-propan-2-ylbenzene
CID 123934054
hexane;1,2,3-trimethylbenzene
CID 159405289
tetrakis(hexane);tris(1,2-xylene)
CID 173431292
(1S)-1-(2-chloro-6-methylphenyl)butan-1-amine
CID 131080985

Frequently Asked Questions

What is the IUPAC name of 2-hept-1-yn-3-yl-1,3-dimethylbenzene?
The IUPAC name of 2-hept-1-yn-3-yl-1,3-dimethylbenzene (CID 173045974) is 2-hept-1-yn-3-yl-1,3-dimethylbenzene.
What is the SMILES notation for 2-hept-1-yn-3-yl-1,3-dimethylbenzene?
The canonical SMILES for 2-hept-1-yn-3-yl-1,3-dimethylbenzene is C#CC(CCCC)c1c(C)cccc1C.
What is the InChIKey of 2-hept-1-yn-3-yl-1,3-dimethylbenzene?
The InChIKey is LJDRTUSVNKLCBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20/c1-5-7-11-14(6-2)15-12(3)9-8-10-13(15)4/h2,8-10,14H,5,7,11H2,1,3-4H3.
What are the key properties of 2-hept-1-yn-3-yl-1,3-dimethylbenzene?
2-hept-1-yn-3-yl-1,3-dimethylbenzene has a molecular weight of 200.32 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hept-1-yn-3-yl-1,3-dimethylbenzene is sourced from PubChem (CID 173045974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).