hexa-2,4-diyne;1-methyl-4-prop-1-ynylbenzene

C16H16 — CID 157266886

IUPAChexa-2,4-diyne;1-methyl-4-prop-1-ynylbenzene
SMILESCC#CC#CC.CC#Cc1ccc(C)cc1
InChIInChI=1S/C10H10.C6H6/c1-3-4-10-7-5-9(2)6-8-10;1-3-5-6-4-2/h5-8H,1-2H3;1-2H3
InChIKeyAYCDDVUPVXEBDA-UHFFFAOYSA-N
MW208.30 g/mol
LogP3.40
Rot. Bonds

About hexa-2,4-diyne;1-methyl-4-prop-1-ynylbenzene

hexa-2,4-diyne;1-methyl-4-prop-1-ynylbenzene (PubChem CID 157266886) has the molecular formula C16H16 and a molecular weight of 208.30 g/mol. Its IUPAC name is hexa-2,4-diyne;1-methyl-4-prop-1-ynylbenzene.

Molecular Properties

Compound Namehexa-2,4-diyne;1-methyl-4-prop-1-ynylbenzene
PubChem CID157266886
Molecular FormulaC16H16
Molecular Weight208.30 g/mol
Exact Mass208.13
IUPAC Namehexa-2,4-diyne;1-methyl-4-prop-1-ynylbenzene
SMILESCC#CC#CC.CC#Cc1ccc(C)cc1
InChIInChI=1S/C10H10.C6H6/c1-3-4-10-7-5-9(2)6-8-10;1-3-5-6-4-2/h5-8H,1-2H3;1-2H3
InChIKeyAYCDDVUPVXEBDA-UHFFFAOYSA-N
XLogP3.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.40
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

ethane;1-methyl-4-prop-1-ynylbenzene
CID 91181270
methane;1-methyl-4-prop-1-ynylbenzene
CID 143373241
1,4-bis(prop-1-ynyl)benzene;but-2-yne;1-methyl-4-(4-methylphenyl)benzene;bis(1-methyl-4-prop-1-ynylbenzene);bis(1-methyl-4-(4-prop-1-ynylphenyl)benzene);1,4-xylene
CID 159451604
1-methyl-4-[2-[2-(4-methylphenyl)ethynylsulfanyl]ethynyl]benzene
CID 71614566
1-methyl-4-[6-(4-methylphenyl)hexa-1,3,5-triynyl]benzene
CID 58986470
1,3-dimethyl-5-[2-(4-methylphenyl)ethynyl]benzene
CID 15317762
prop-1-yne;prop-1-ynylbenzene;toluene
CID 91009204
2-(4-methylphenyl)ethyneselenolate
CID 12921639
1-bromo-4-(4-prop-1-ynylphenyl)benzene
CID 19013796
1-fluoro-4-[4-(4-methylphenyl)buta-1,3-diynyl]benzene
CID 20700580
2-methyl-9-penta-1,3-diynylpentacene
CID 159897297
carbanide;methane;1-methyl-4-(2-phenylethynyl)benzene;1-methyl-4-prop-1-ynylbenzene;1-prop-1-ynyl-4-prop-1-ynylbenzene;tris(yttrium)
CID 160763200

Frequently Asked Questions

What is the IUPAC name of hexa-2,4-diyne;1-methyl-4-prop-1-ynylbenzene?
The IUPAC name of hexa-2,4-diyne;1-methyl-4-prop-1-ynylbenzene (CID 157266886) is hexa-2,4-diyne;1-methyl-4-prop-1-ynylbenzene.
What is the SMILES notation for hexa-2,4-diyne;1-methyl-4-prop-1-ynylbenzene?
The canonical SMILES for hexa-2,4-diyne;1-methyl-4-prop-1-ynylbenzene is CC#CC#CC.CC#Cc1ccc(C)cc1.
What is the InChIKey of hexa-2,4-diyne;1-methyl-4-prop-1-ynylbenzene?
The InChIKey is AYCDDVUPVXEBDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10.C6H6/c1-3-4-10-7-5-9(2)6-8-10;1-3-5-6-4-2/h5-8H,1-2H3;1-2H3.
What are the key properties of hexa-2,4-diyne;1-methyl-4-prop-1-ynylbenzene?
hexa-2,4-diyne;1-methyl-4-prop-1-ynylbenzene has a molecular weight of 208.30 g/mol, XLogP of 3.40, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for hexa-2,4-diyne;1-methyl-4-prop-1-ynylbenzene is sourced from PubChem (CID 157266886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).