3-methylpenta-3,4-dien-1-ynylbenzene

C12H10 — CID 11182723

IUPAC3-methylpenta-3,4-dien-1-ynylbenzene
SMILESC=C=C(C)C#Cc1ccccc1
InChIInChI=1S/C12H10/c1-3-11(2)9-10-12-7-5-4-6-8-12/h4-8H,1H2,2H3
InChIKeyGADJZGKGFGMBMJ-UHFFFAOYSA-N
MW154.21 g/mol
LogP2.77
Rot. Bonds

About 3-methylpenta-3,4-dien-1-ynylbenzene

3-methylpenta-3,4-dien-1-ynylbenzene (PubChem CID 11182723) has the molecular formula C12H10 and a molecular weight of 154.21 g/mol. Its IUPAC name is 3-methylpenta-3,4-dien-1-ynylbenzene.

Molecular Properties

Compound Name3-methylpenta-3,4-dien-1-ynylbenzene
PubChem CID11182723
Molecular FormulaC12H10
Molecular Weight154.21 g/mol
Exact Mass154.08
IUPAC Name3-methylpenta-3,4-dien-1-ynylbenzene
SMILESC=C=C(C)C#Cc1ccccc1
InChIInChI=1S/C12H10/c1-3-11(2)9-10-12-7-5-4-6-8-12/h4-8H,1H2,2H3
InChIKeyGADJZGKGFGMBMJ-UHFFFAOYSA-N
XLogP2.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 52.77
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

[4-methyl-3-(2-phenylethynyl)pent-3-en-1-ynyl]benzene
CID 102191460
2-methylbut-2-ene;2-phenylethynylbenzene
CID 143689109
(E)-3-methyl-5-phenylpent-2-en-4-yn-1-ol
CID 10797282
(NE)-N-(4-phenylbut-3-yn-2-ylidene)hydroxylamine
CID 10920802
2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
CID 150731469
methylsulfanylmethane;2-phenylethynylbenzene
CID 166709013
4-phenylbut-1-en-3-yn-2-yl acetate
CID 15864474
1,6-diphenylhex-3-en-1,5-diyne-3,4-dithiol
CID 72543052
but-1-ynylbenzene;2-methylprop-1-ene
CID 164573656
2-phenylethynylbenzene;dihydrochloride
CID 174927104
2-phenylethynylbenzene;hydrofluoride
CID 158259923
prop-1-ynylbenzene
CID 142310164

Frequently Asked Questions

What is the IUPAC name of 3-methylpenta-3,4-dien-1-ynylbenzene?
The IUPAC name of 3-methylpenta-3,4-dien-1-ynylbenzene (CID 11182723) is 3-methylpenta-3,4-dien-1-ynylbenzene.
What is the SMILES notation for 3-methylpenta-3,4-dien-1-ynylbenzene?
The canonical SMILES for 3-methylpenta-3,4-dien-1-ynylbenzene is C=C=C(C)C#Cc1ccccc1.
What is the InChIKey of 3-methylpenta-3,4-dien-1-ynylbenzene?
The InChIKey is GADJZGKGFGMBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10/c1-3-11(2)9-10-12-7-5-4-6-8-12/h4-8H,1H2,2H3.
What are the key properties of 3-methylpenta-3,4-dien-1-ynylbenzene?
3-methylpenta-3,4-dien-1-ynylbenzene has a molecular weight of 154.21 g/mol, XLogP of 2.77, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylpenta-3,4-dien-1-ynylbenzene is sourced from PubChem (CID 11182723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).