1-hept-1-ynyl-2,3-dimethylbenzene

C15H20 — CID 146003227

IUPAC1-hept-1-ynyl-2,3-dimethylbenzene
SMILESCCCCCC#Cc1cccc(C)c1C
InChIInChI=1S/C15H20/c1-4-5-6-7-8-11-15-12-9-10-13(2)14(15)3/h9-10,12H,4-7H2,1-3H3
InChIKeySEXZEQDADIEKIS-UHFFFAOYSA-N
MW200.32 g/mol
LogP4.24
Rot. Bonds3

About 1-hept-1-ynyl-2,3-dimethylbenzene

1-hept-1-ynyl-2,3-dimethylbenzene (PubChem CID 146003227) has the molecular formula C15H20 and a molecular weight of 200.32 g/mol. Its IUPAC name is 1-hept-1-ynyl-2,3-dimethylbenzene.

Molecular Properties

Compound Name1-hept-1-ynyl-2,3-dimethylbenzene
PubChem CID146003227
Molecular FormulaC15H20
Molecular Weight200.32 g/mol
Exact Mass200.16
IUPAC Name1-hept-1-ynyl-2,3-dimethylbenzene
SMILESCCCCCC#Cc1cccc(C)c1C
InChIInChI=1S/C15H20/c1-4-5-6-7-8-11-15-12-9-10-13(2)14(15)3/h9-10,12H,4-7H2,1-3H3
InChIKeySEXZEQDADIEKIS-UHFFFAOYSA-N
XLogP4.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.32
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1,2-bis(oct-1-ynyl)benzene
CID 11087701
2,4-dimethyl-1-non-1-ynylbenzene
CID 146003256
hexane;1,2,3-trimethylbenzene
CID 159405289
2-[2-(2-hept-1-ynylphenyl)ethynyl]benzonitrile
CID 11077353
1-fluoro-2-tridec-1-ynylbenzene
CID 162401723
1,2,4-trimethyl-5-oct-1-ynylbenzene
CID 146003804
1-hex-1-ynylnaphthalene
CID 11769709
1-methyl-8-[7-(8-methylnaphthalen-1-yl)hepta-1,6-diynyl]naphthalene
CID 86077952
1-isothiocyanato-2-oct-1-ynylbenzene
CID 102468421
1,4-bis(hexadec-1-ynyl)-2-methylnaphthalene
CID 169050282
1-(5-chloropent-1-ynyl)-2-methylbenzene
CID 112554310
4-hept-1-ynyl-1,2-dimethylbenzene
CID 146003285

Frequently Asked Questions

What is the IUPAC name of 1-hept-1-ynyl-2,3-dimethylbenzene?
The IUPAC name of 1-hept-1-ynyl-2,3-dimethylbenzene (CID 146003227) is 1-hept-1-ynyl-2,3-dimethylbenzene.
What is the SMILES notation for 1-hept-1-ynyl-2,3-dimethylbenzene?
The canonical SMILES for 1-hept-1-ynyl-2,3-dimethylbenzene is CCCCCC#Cc1cccc(C)c1C.
What is the InChIKey of 1-hept-1-ynyl-2,3-dimethylbenzene?
The InChIKey is SEXZEQDADIEKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20/c1-4-5-6-7-8-11-15-12-9-10-13(2)14(15)3/h9-10,12H,4-7H2,1-3H3.
What are the key properties of 1-hept-1-ynyl-2,3-dimethylbenzene?
1-hept-1-ynyl-2,3-dimethylbenzene has a molecular weight of 200.32 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hept-1-ynyl-2,3-dimethylbenzene is sourced from PubChem (CID 146003227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).